GENERAL INFO

Title: /hmim_+ hmim_+_C1_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322449
Program: Gaussian 03 IA64L-G03RevB.05
Author: Pye, Cory
Formula: C10H19N2
Calculation type: Geometry optimization Minimum
Method(s): RHF RB3LYP
Temperature 298.150 298.150 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -492.527783465 Eh

Energy Value Units
H4CC 1.09160025 Eh
H10CC 1.08577006 Eh
H4CCN 109.06520348 Eh
H6ACC 108.96681497 Eh
H6BCC 108.96248923 Eh
C7CC 110.78084665 Eh
H7ACC 109.14934426 Eh
H7BCC 109.11403657 Eh
C8CC 111.78597657 Eh
H8ACC 109.21133156 Eh
H8BCC 109.19818606 Eh
C9CC 112.03901978 Eh
H9ACC 109.20145558 Eh
H9BCC 109.20870726 Eh
C10CC 112.19290169 Eh
H10ACC 110.76261683 Eh
H10BCC 110.75739927 Eh
H10CCC 110.34724995 Eh
H4CCNC -118.9482842 Eh
H6ACCN 59.02070003 Eh
H6BCCN -58.43632827 Eh
C7CCN 180.32632471 Eh
H7ACCC -58.57052307 Eh
H7BCCC 58.54170574 Eh
C8CCC 179.97331379 Eh
H8ACCC 58.53702346 Eh
H8BCCC -58.51691281 Eh
C9CCC 180.01589817 Eh
H9ACCC 58.48920526 Eh
H9BCCC -58.49578395 Eh
C10CCC 179.99286734 Eh
H10ACCC 60.09772372 Eh
H10BCCC -60.09728516 Eh
H10CCCC 180.00238327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3744 -0.5449 0.6724 11.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0015 -61.7589 -67.2270 -5.8364 -3.3995 -2.5706

JOB |

Energies

Energy Value Units
SCF Done: -492.527783465 Eh
Zero-point correction 0.332720 Eh
Thermal correction to Energy 0.345665 Eh
Thermal correction to Enthalpy 0.346609 Eh
Thermal correction to Gibbs Free Energy 0.290540 Eh
Sum of electronic and zero-point Energies -492.195064 Eh
Sum of electronic and thermal Energies -492.182118 Eh
Sum of electronic and thermal Enthalpies -492.181174 Eh
Sum of electronic and thermal Free Energies -492.237243 Eh

Energy Value Units
H4CC 1.09160025 Eh
H10CC 1.08577006 Eh
H4CCN 109.06520348 Eh
H6ACC 108.96681497 Eh
H6BCC 108.96248923 Eh
C7CC 110.78084665 Eh
H7ACC 109.14934426 Eh
H7BCC 109.11403657 Eh
C8CC 111.78597657 Eh
H8ACC 109.21133156 Eh
H8BCC 109.19818606 Eh
C9CC 112.03901978 Eh
H9ACC 109.20145558 Eh
H9BCC 109.20870726 Eh
C10CC 112.19290169 Eh
H10ACC 110.76261683 Eh
H10BCC 110.75739927 Eh
H10CCC 110.34724995 Eh
H4CCNC -118.9482842 Eh
H6ACCN 59.02070003 Eh
H6BCCN -58.43632827 Eh
C7CCN 180.32632471 Eh
H7ACCC -58.57052307 Eh
H7BCCC 58.54170574 Eh
C8CCC 179.97331379 Eh
H8ACCC 58.53702346 Eh
H8BCCC -58.51691281 Eh
C9CCC 180.01589817 Eh
H9ACCC 58.48920526 Eh
H9BCCC -58.49578395 Eh
C10CCC 179.99286734 Eh
H10ACCC 60.09772372 Eh
H10BCCC -60.09728516 Eh
H10CCCC 180.00238327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3744 -0.5449 0.6724 11.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0015 -61.7589 -67.2270 -5.8364 -3.3995 -2.5706

JOB |

Energies

Energy Value Units
SCF Done: -495.693859423 Eh

Energy Value Units
H4CC 1.07899476 Eh
H10CC 1.08343047 Eh
H4CCN 109.10469858 Eh
H6ACC 109.34705265 Eh
H6BCC 109.56666307 Eh
C7CC 110.67663295 Eh
H7ACC 109.57703194 Eh
H7BCC 109.53424159 Eh
C8CC 111.79252132 Eh
H8ACC 109.38061427 Eh
H8BCC 109.36372567 Eh
C9CC 112.12292053 Eh
H9ACC 109.2943629 Eh
H9BCC 109.30101013 Eh
C10CC 111.78219786 Eh
H10ACC 110.70406167 Eh
H10BCC 110.69878879 Eh
H10CCC 110.80457809 Eh
H4CCNC -119.47937421 Eh
H6ACCN 59.31295319 Eh
H6BCCN -58.73116668 Eh
C7CCN 180.36751478 Eh
H7ACCC -58.87486184 Eh
H7BCCC 58.86658226 Eh
C8CCC 179.98785569 Eh
H8ACCC 58.72121275 Eh
H8BCCC -58.70294258 Eh
C9CCC 180.01987305 Eh
H9ACCC 58.60911173 Eh
H9BCCC -58.62640715 Eh
C10CCC 179.98833653 Eh
H10ACCC 60.04305969 Eh
H10BCCC -60.04757457 Eh
H10CCCC 180.0012694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8655 -0.6975 0.5881 10.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.9289 -63.9394 -71.8932 -6.7499 -4.8479 -3.5142

JOB |

Energies

Energy Value Units
SCF Done: -495.693859423 Eh
Zero-point correction 0.304147 Eh
Thermal correction to Energy 0.317220 Eh
Thermal correction to Enthalpy 0.318164 Eh
Thermal correction to Gibbs Free Energy 0.262324 Eh
Sum of electronic and zero-point Energies -495.389712 Eh
Sum of electronic and thermal Energies -495.376639 Eh
Sum of electronic and thermal Enthalpies -495.375695 Eh
Sum of electronic and thermal Free Energies -495.431535 Eh

Energy Value Units
H4CC 1.07899476 Eh
H10CC 1.08343047 Eh
H4CCN 109.10469858 Eh
H6ACC 109.34705265 Eh
H6BCC 109.56666307 Eh
C7CC 110.67663295 Eh
H7ACC 109.57703194 Eh
H7BCC 109.53424159 Eh
C8CC 111.79252132 Eh
H8ACC 109.38061427 Eh
H8BCC 109.36372567 Eh
C9CC 112.12292053 Eh
H9ACC 109.2943629 Eh
H9BCC 109.30101013 Eh
C10CC 111.78219786 Eh
H10ACC 110.70406167 Eh
H10BCC 110.69878879 Eh
H10CCC 110.80457809 Eh
H4CCNC -119.47937421 Eh
H6ACCN 59.31295319 Eh
H6BCCN -58.73116668 Eh
C7CCN 180.36751478 Eh
H7ACCC -58.87486184 Eh
H7BCCC 58.86658226 Eh
C8CCC 179.98785569 Eh
H8ACCC 58.72121275 Eh
H8BCCC -58.70294258 Eh
C9CCC 180.01987305 Eh
H9ACCC 58.60911173 Eh
H9BCCC -58.62640715 Eh
C10CCC 179.98833653 Eh
H10ACCC 60.04305969 Eh
H10BCCC -60.04757457 Eh
H10CCCC 180.0012694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8655 -0.6975 0.5881 10.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.9289 -63.9394 -71.8932 -6.7499 -4.8479 -3.5142

JOB |

Energies

Energy Value Units
SCF Done: -498.454759526 Eh

Energy Value Units
H4CC 1.07966151 Eh
H10CC 1.08443138 Eh
H4CCN 109.35487504 Eh
H6ACC 109.11666587 Eh
H6BCC 109.44781391 Eh
C7CC 111.45877012 Eh
H7ACC 109.41507852 Eh
H7BCC 109.39510632 Eh
C8CC 112.55078903 Eh
H8ACC 109.31448449 Eh
H8BCC 109.30124878 Eh
C9CC 112.91614863 Eh
H9ACC 109.31267613 Eh
H9BCC 109.31606931 Eh
C10CC 112.75148074 Eh
H10ACC 111.22345788 Eh
H10BCC 111.21991677 Eh
H10CCC 110.98181914 Eh
H4CCNC -119.030594 Eh
H6ACCN 58.4301396 Eh
H6BCCN -58.20437214 Eh
C7CCN 180.18749788 Eh
H7ACCC -58.1633268 Eh
H7BCCC 58.15970287 Eh
C8CCC 180.00202247 Eh
H8ACCC 58.01865068 Eh
H8BCCC -58.07744046 Eh
C9CCC 179.98080117 Eh
H9ACCC 58.02546022 Eh
H9BCCC -58.05320188 Eh
C10CCC 179.98553133 Eh
H10ACCC 60.08200796 Eh
H10BCCC -60.0899674 Eh
H10CCCC 179.99849379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8531 -0.6644 0.5018 10.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8064 -62.7800 -71.6405 -5.5502 -5.2357 -2.4661

JOB |

Energies

Energy Value Units
SCF Done: -498.454759526 Eh
Zero-point correction 0.303893 Eh
Thermal correction to Energy 0.317039 Eh
Thermal correction to Enthalpy 0.317983 Eh
Thermal correction to Gibbs Free Energy 0.262116 Eh
Sum of electronic and zero-point Energies -498.150866 Eh
Sum of electronic and thermal Energies -498.137720 Eh
Sum of electronic and thermal Enthalpies -498.136776 Eh
Sum of electronic and thermal Free Energies -498.192644 Eh

Energy Value Units
H4CC 1.07966151 Eh
H10CC 1.08443138 Eh
H4CCN 109.35487504 Eh
H6ACC 109.11666587 Eh
H6BCC 109.44781391 Eh
C7CC 111.45877012 Eh
H7ACC 109.41507852 Eh
H7BCC 109.39510632 Eh
C8CC 112.55078903 Eh
H8ACC 109.31448449 Eh
H8BCC 109.30124878 Eh
C9CC 112.91614863 Eh
H9ACC 109.31267613 Eh
H9BCC 109.31606931 Eh
C10CC 112.75148074 Eh
H10ACC 111.22345788 Eh
H10BCC 111.21991677 Eh
H10CCC 110.98181914 Eh
H4CCNC -119.030594 Eh
H6ACCN 58.4301396 Eh
H6BCCN -58.20437214 Eh
C7CCN 180.18749788 Eh
H7ACCC -58.1633268 Eh
H7BCCC 58.15970287 Eh
C8CCC 180.00202247 Eh
H8ACCC 58.01865068 Eh
H8BCCC -58.07744046 Eh
C9CCC 179.98080117 Eh
H9ACCC 58.02546022 Eh
H9BCCC -58.05320188 Eh
C10CCC 179.98553133 Eh
H10ACCC 60.08200796 Eh
H10BCCC -60.0899674 Eh
H10CCCC 179.99849379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8531 -0.6644 0.5018 10.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8064 -62.7800 -71.6405 -5.5502 -5.2357 -2.4661

JOB |

Energies

Energy Value Units
SCF Done: -498.459142785 Eh

Energy Value Units
H4CC 1.07971168 Eh
H10CC 1.08479313 Eh
H4CCN 109.35588871 Eh
H6ACC 109.1718595 Eh
H6BCC 109.49581372 Eh
C7CC 111.42763361 Eh
H7ACC 109.43188887 Eh
H7BCC 109.41131387 Eh
C8CC 112.56564781 Eh
H8ACC 109.32942121 Eh
H8BCC 109.31470977 Eh
C9CC 112.95012022 Eh
H9ACC 109.34105632 Eh
H9BCC 109.34424825 Eh
C10CC 112.75649805 Eh
H10ACC 111.24933042 Eh
H10BCC 111.24602979 Eh
H10CCC 111.00813728 Eh
H4CCNC -118.93110791 Eh
H6ACCN 58.32047164 Eh
H6BCCN -58.36514038 Eh
C7CCN 180.06485143 Eh
H7ACCC -58.29695895 Eh
H7BCCC 58.03748751 Eh
C8CCC 179.87104953 Eh
H8ACCC 57.99961716 Eh
H8BCCC -58.11022791 Eh
C9CCC 179.95500892 Eh
H9ACCC 58.03396958 Eh
H9BCCC -58.07941261 Eh
C10CCC 179.97705691 Eh
H10ACCC 60.08324097 Eh
H10BCCC -60.09713323 Eh
H10CCCC 179.99571824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8220 -0.7350 0.4897 10.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.9554 -63.1578 -72.5520 -5.3609 -5.4562 -2.0053

JOB |

Energies

Energy Value Units
Zero-point correction 0.303273 Eh
Thermal correction to Energy 0.316443 Eh
Thermal correction to Enthalpy 0.317388 Eh
Thermal correction to Gibbs Free Energy 0.261463 Eh
Sum of electronic and zero-point Energies -498.155869 Eh
Sum of electronic and thermal Energies -498.142699 Eh
Sum of electronic and thermal Enthalpies -498.141755 Eh
Sum of electronic and thermal Free Energies -498.197680 Eh

Energy Value Units
H4CC 1.07971168 Eh
H10CC 1.08479313 Eh
H4CCN 109.35588871 Eh
H6ACC 109.1718595 Eh
H6BCC 109.49581372 Eh
C7CC 111.42763361 Eh
H7ACC 109.43188887 Eh
H7BCC 109.41131387 Eh
C8CC 112.56564781 Eh
H8ACC 109.32942121 Eh
H8BCC 109.31470977 Eh
C9CC 112.95012022 Eh
H9ACC 109.34105632 Eh
H9BCC 109.34424825 Eh
C10CC 112.75649805 Eh
H10ACC 111.24933042 Eh
H10BCC 111.24602979 Eh
H10CCC 111.00813728 Eh
H4CCNC -118.93110791 Eh
H6ACCN 58.32047164 Eh
H6BCCN -58.36514038 Eh
C7CCN 180.06485143 Eh
H7ACCC -58.29695895 Eh
H7BCCC 58.03748751 Eh
C8CCC 179.87104953 Eh
H8ACCC 57.99961716 Eh
H8BCCC -58.11022791 Eh
C9CCC 179.95500892 Eh
H9ACCC 58.03396958 Eh
H9BCCC -58.07941261 Eh
C10CCC 179.97705691 Eh
H10ACCC 60.08324097 Eh
H10BCCC -60.09713323 Eh
H10CCCC 179.99571824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8220 -0.7350 0.4897 10.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.9554 -63.1578 -72.5520 -5.3609 -5.4562 -2.0053

JOB |

Energies

Energy Value Units
SCF Done: -501.807190756 Eh

Energy Value Units
H4CC 1.09207784 Eh
H10CC 1.09495658 Eh
H4CCN 109.48894979 Eh
H6ACC 109.15306698 Eh
H6BCC 109.44725476 Eh
C7CC 111.44788589 Eh
H7ACC 109.40957923 Eh
H7BCC 109.37412392 Eh
C8CC 112.73688197 Eh
H8ACC 109.28375211 Eh
H8BCC 109.34890605 Eh
C9CC 113.05852801 Eh
H9ACC 109.2013938 Eh
H9BCC 109.21101288 Eh
C10CC 112.92521952 Eh
H10ACC 111.28540911 Eh
H10BCC 111.27672739 Eh
H10CCC 111.09206578 Eh
H4CCNC -118.76697888 Eh
H6ACCN 58.8079607 Eh
H6BCCN -57.74338683 Eh
C7CCN 180.53722355 Eh
H7ACCC -56.97479337 Eh
H7BCCC 59.1016622 Eh
C8CCC 181.100484 Eh
H8ACCC 58.28636327 Eh
H8BCCC -57.58185429 Eh
C9CCC 180.32675453 Eh
H9ACCC 58.25317216 Eh
H9BCCC -57.44226842 Eh
C10CCC 180.39719563 Eh
H10ACCC 60.26576242 Eh
H10BCCC -59.83578562 Eh
H10CCCC 180.21645343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6470 -0.3969 0.4265 10.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3984 -62.7228 -69.4810 -6.0775 -4.5138 -3.3118

JOB |

Energies

Energy Value Units
SCF Done: -501.807190756 Eh
Zero-point correction 0.284290 Eh
Thermal correction to Energy 0.298122 Eh
Thermal correction to Enthalpy 0.299066 Eh
Thermal correction to Gibbs Free Energy 0.241845 Eh
Sum of electronic and zero-point Energies -501.522901 Eh
Sum of electronic and thermal Energies -501.509069 Eh
Sum of electronic and thermal Enthalpies -501.508125 Eh
Sum of electronic and thermal Free Energies -501.565346 Eh

Energy Value Units
H4CC 1.09207784 Eh
H10CC 1.09495658 Eh
H4CCN 109.48894979 Eh
H6ACC 109.15306698 Eh
H6BCC 109.44725476 Eh
C7CC 111.44788589 Eh
H7ACC 109.40957923 Eh
H7BCC 109.37412392 Eh
C8CC 112.73688197 Eh
H8ACC 109.28375211 Eh
H8BCC 109.34890605 Eh
C9CC 113.05852801 Eh
H9ACC 109.2013938 Eh
H9BCC 109.21101288 Eh
C10CC 112.92521952 Eh
H10ACC 111.28540911 Eh
H10BCC 111.27672739 Eh
H10CCC 111.09206578 Eh
H4CCNC -118.76697888 Eh
H6ACCN 58.8079607 Eh
H6BCCN -57.74338683 Eh
C7CCN 180.53722355 Eh
H7ACCC -56.97479337 Eh
H7BCCC 59.1016622 Eh
C8CCC 181.100484 Eh
H8ACCC 58.28636327 Eh
H8BCCC -57.58185429 Eh
C9CCC 180.32675453 Eh
H9ACCC 58.25317216 Eh
H9BCCC -57.44226842 Eh
C10CCC 180.39719563 Eh
H10ACCC 60.26576242 Eh
H10BCCC -59.83578562 Eh
H10CCCC 180.21645343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6470 -0.3969 0.4265 10.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3984 -62.7228 -69.4810 -6.0775 -4.5138 -3.3118

JOB |

Energies

Energy Value Units
SCF Done: -501.813288326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6009 -0.4286 0.4583 10.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0502 -63.8492 -71.0836 -6.5834 -4.5772 -3.4443

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