GENERAL INFO

Title: /TEMPOH_+_NHC TEMPOH+NHC_Cs_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322402
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C14H27N3O
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: 0 1

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -774.463349393 Eh

Energy Value Units
H6CC 1.0848393 Eh
H7CC 1.0844998 Eh
H3ACC 108.98128369 Eh
H3BCC 108.54109669 Eh
H6ACC 110.3131426 Eh
H6BCC 110.59713125 Eh
H6CCC 110.261638 Eh
H7ACC 109.38115572 Eh
H7BCC 112.61516747 Eh
H7CCC 109.72972626 Eh
H3ACCN 176.13708287 Eh
H3BCCN -67.12569085 Eh
H6ACCN 175.54112443 Eh
H6BCCN 55.50250136 Eh
H6CCCN -64.57704316 Eh
H7ACCN -197.777722 Eh
H7BCCN -77.96835175 Eh
H7CCCN 43.32715311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7768 -3.1778 0.0000 3.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4270 -90.6065 -106.5903 4.2015 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -774.463349393 Eh
Zero-point correction 0.477217 Eh
Thermal correction to Energy 0.496493 Eh
Thermal correction to Enthalpy 0.497437 Eh
Thermal correction to Gibbs Free Energy 0.428357 Eh
Sum of electronic and zero-point Energies -773.986133 Eh
Sum of electronic and thermal Energies -773.966856 Eh
Sum of electronic and thermal Enthalpies -773.965912 Eh
Sum of electronic and thermal Free Energies -774.034993 Eh

Energy Value Units
H6CC 1.0848393 Eh
H7CC 1.0844998 Eh
H3ACC 108.98128369 Eh
H3BCC 108.54109669 Eh
H6ACC 110.3131426 Eh
H6BCC 110.59713125 Eh
H6CCC 110.261638 Eh
H7ACC 109.38115572 Eh
H7BCC 112.61516747 Eh
H7CCC 109.72972626 Eh
H3ACCN 176.13708287 Eh
H3BCCN -67.12569085 Eh
H6ACCN 175.54112443 Eh
H6BCCN 55.50250136 Eh
H6CCCN -64.57704316 Eh
H7ACCN -197.777722 Eh
H7BCCN -77.96835175 Eh
H7CCCN 43.32715311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7768 -3.1778 0.0000 3.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4270 -90.6065 -106.5903 4.2015 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -779.658020835 Eh

Energy Value Units
H6CC 1.08062411 Eh
H7CC 1.079691 Eh
H3ACC 108.65830827 Eh
H3BCC 108.36142505 Eh
H6ACC 110.28893516 Eh
H6BCC 110.09439616 Eh
H6CCC 109.64874744 Eh
H7ACC 109.25923057 Eh
H7BCC 112.8596627 Eh
H7CCC 108.75765138 Eh
H3ACCN 176.26330995 Eh
H3BCCN -66.80965788 Eh
H6ACCN 176.87428421 Eh
H6BCCN 56.69664807 Eh
H6CCCN -62.92088395 Eh
H7ACCN -194.93360639 Eh
H7BCCN -75.03555794 Eh
H7CCCN 45.96874964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0558 1.0715 0.0000 4.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5692 -98.7848 -116.9188 -7.8572 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -779.658020835 Eh
Zero-point correction 0.433455 Eh
Thermal correction to Energy 0.452585 Eh
Thermal correction to Enthalpy 0.453529 Eh
Thermal correction to Gibbs Free Energy 0.385897 Eh
Sum of electronic and zero-point Energies -779.224565 Eh
Sum of electronic and thermal Energies -779.205436 Eh
Sum of electronic and thermal Enthalpies -779.204492 Eh
Sum of electronic and thermal Free Energies -779.272124 Eh

Energy Value Units
H6CC 1.08062411 Eh
H7CC 1.079691 Eh
H3ACC 108.65830827 Eh
H3BCC 108.36142505 Eh
H6ACC 110.28893516 Eh
H6BCC 110.09439616 Eh
H6CCC 109.64874744 Eh
H7ACC 109.25923057 Eh
H7BCC 112.8596627 Eh
H7CCC 108.75765138 Eh
H3ACCN 176.26330995 Eh
H3BCCN -66.80965788 Eh
H6ACCN 176.87428421 Eh
H6BCCN 56.69664807 Eh
H6CCCN -62.92088395 Eh
H7ACCN -194.93360639 Eh
H7BCCN -75.03555794 Eh
H7CCCN 45.96874964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0558 1.0715 0.0000 4.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5692 -98.7848 -116.9188 -7.8572 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -783.976437936 Eh

Energy Value Units
H6CC 1.08238073 Eh
H7CC 1.08187679 Eh
H3ACC 108.79408846 Eh
H3BCC 108.45936801 Eh
H6ACC 110.23290911 Eh
H6BCC 110.53147949 Eh
H6CCC 111.21645911 Eh
H7ACC 109.51183897 Eh
H7BCC 113.21376235 Eh
H7CCC 110.31837158 Eh
H3ACCN 175.03259379 Eh
H3BCCN -69.11878996 Eh
H6ACCN 172.6151714 Eh
H6BCCN 52.92738285 Eh
H6CCCN -67.4306339 Eh
H7ACCN -193.68488309 Eh
H7BCCN -74.19722755 Eh
H7CCCN 47.37615405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8766 1.2439 0.0000 4.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5564 -98.8437 -116.0229 -7.1625 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -783.976437936 Eh
Zero-point correction 0.433227 Eh
Thermal correction to Energy 0.452905 Eh
Thermal correction to Enthalpy 0.453850 Eh
Thermal correction to Gibbs Free Energy 0.383585 Eh
Sum of electronic and zero-point Energies -783.543211 Eh
Sum of electronic and thermal Energies -783.523533 Eh
Sum of electronic and thermal Enthalpies -783.522588 Eh
Sum of electronic and thermal Free Energies -783.592853 Eh

Energy Value Units
H6CC 1.08238073 Eh
H7CC 1.08187679 Eh
H3ACC 108.79408846 Eh
H3BCC 108.45936801 Eh
H6ACC 110.23290911 Eh
H6BCC 110.53147949 Eh
H6CCC 111.21645911 Eh
H7ACC 109.51183897 Eh
H7BCC 113.21376235 Eh
H7CCC 110.31837158 Eh
H3ACCN 175.03259379 Eh
H3BCCN -69.11878996 Eh
H6ACCN 172.6151714 Eh
H6BCCN 52.92738285 Eh
H6CCCN -67.4306339 Eh
H7ACCN -193.68488309 Eh
H7BCCN -74.19722755 Eh
H7CCCN 47.37615405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8766 1.2439 0.0000 4.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5564 -98.8437 -116.0229 -7.1625 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -783.991686395 Eh

Energy Value Units
H6CC 1.08290454 Eh
H7CC 1.08248892 Eh
H3ACC 108.69674813 Eh
H3BCC 108.50557602 Eh
H6ACC 110.1197278 Eh
H6BCC 110.53549138 Eh
H6CCC 111.40162221 Eh
H7ACC 109.40529801 Eh
H7BCC 113.26554135 Eh
H7CCC 110.51451449 Eh
H3ACCN 174.79463525 Eh
H3BCCN -69.43247382 Eh
H6ACCN 171.56573335 Eh
H6BCCN 51.93334034 Eh
H6CCCN -68.55490571 Eh
H7ACCN -193.33440531 Eh
H7BCCN -73.88545172 Eh
H7CCCN 47.80695468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6421 1.3551 0.0000 3.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3036 -99.5685 -117.9496 -6.9421 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.432084 Eh
Thermal correction to Energy 0.451922 Eh
Thermal correction to Enthalpy 0.452866 Eh
Thermal correction to Gibbs Free Energy 0.381547 Eh
Sum of electronic and zero-point Energies -783.559602 Eh
Sum of electronic and thermal Energies -783.539765 Eh
Sum of electronic and thermal Enthalpies -783.538821 Eh
Sum of electronic and thermal Free Energies -783.610140 Eh

Energy Value Units
H6CC 1.08290454 Eh
H7CC 1.08248892 Eh
H3ACC 108.69674813 Eh
H3BCC 108.50557602 Eh
H6ACC 110.1197278 Eh
H6BCC 110.53549138 Eh
H6CCC 111.40162221 Eh
H7ACC 109.40529801 Eh
H7BCC 113.26554135 Eh
H7CCC 110.51451449 Eh
H3ACCN 174.79463525 Eh
H3BCCN -69.43247382 Eh
H6ACCN 171.56573335 Eh
H6BCCN 51.93334034 Eh
H6CCCN -68.55490571 Eh
H7ACCN -193.33440531 Eh
H7BCCN -73.88545172 Eh
H7CCCN 47.80695468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6421 1.3551 0.0000 3.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3036 -99.5685 -117.9496 -6.9421 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -789.166813848 Eh

Energy Value Units
H6CC 1.09390114 Eh
H7CC 1.0936417 Eh
H3ACC 108.38591789 Eh
H3BCC 108.46104561 Eh
H6ACC 110.09337259 Eh
H6BCC 110.53805838 Eh
H6CCC 111.04224455 Eh
H7ACC 109.62362136 Eh
H7BCC 113.12248185 Eh
H7CCC 109.99586905 Eh
H3ACCN 175.68529245 Eh
H3BCCN -68.72838404 Eh
H6ACCN 172.98767675 Eh
H6BCCN 53.28539847 Eh
H6CCCN -66.9836272 Eh
H7ACCN -194.89039554 Eh
H7BCCN -75.19050377 Eh
H7CCCN 46.20555655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0995 1.5018 0.0000 4.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1122 -99.5350 -118.2740 -7.3300 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.402757 Eh
Thermal correction to Energy 0.423649 Eh
Thermal correction to Enthalpy 0.424593 Eh
Thermal correction to Gibbs Free Energy 0.352242 Eh
Sum of electronic and zero-point Energies -788.764057 Eh
Sum of electronic and thermal Energies -788.743165 Eh
Sum of electronic and thermal Enthalpies -788.742221 Eh
Sum of electronic and thermal Free Energies -788.814572 Eh

Energy Value Units
H6CC 1.09390114 Eh
H7CC 1.0936417 Eh
H3ACC 108.38591789 Eh
H3BCC 108.46104561 Eh
H6ACC 110.09337259 Eh
H6BCC 110.53805838 Eh
H6CCC 111.04224455 Eh
H7ACC 109.62362136 Eh
H7BCC 113.12248185 Eh
H7CCC 109.99586905 Eh
H3ACCN 175.68529245 Eh
H3BCCN -68.72838404 Eh
H6ACCN 172.98767675 Eh
H6BCCN 53.28539847 Eh
H6CCCN -66.9836272 Eh
H7ACCN -194.89039554 Eh
H7BCCN -75.19050377 Eh
H7CCCN 46.20555655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0995 1.5018 0.0000 4.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1122 -99.5350 -118.2740 -7.3300 0.0000 0.0000

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