GENERAL INFO

Title: /NHEt2/NHEt2_Cs_2 NHEt2_Cs_2p
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322387
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H11N
Calculation type: Geometry optimization Minimum
Method(s): RHF RMP2-FC
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: -209.771168789 Eh

Energy Value Units
H3CC 1.08582925 Eh
H4CC 1.08582183 Eh
H3ACC 111.4519775 Eh
H3BCC 110.89536538 Eh
H3CCC 109.54163889 Eh
H4ACC 111.89326042 Eh
H4BCC 110.27773219 Eh
H4CCC 109.78486956 Eh
H3ACCN 67.84853432 Eh
H3BCCN -53.2496972 Eh
H3CCCN -172.62520757 Eh
H4ACCN -63.14200373 Eh
H4BCCN 57.52589953 Eh
H4CCCN 176.55907722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0182 1.3233 0.0416 1.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8702 -35.6410 -30.6830 0.0224 -0.0617 0.4221

JOB |

Energies

Energy Value Units
SCF Done: -209.771168789 Eh
Zero-point correction 0.178049 Eh
Thermal correction to Energy 0.184471 Eh
Thermal correction to Enthalpy 0.185415 Eh
Thermal correction to Gibbs Free Energy 0.148067 Eh
Sum of electronic and zero-point Energies -209.593120 Eh
Sum of electronic and thermal Energies -209.586698 Eh
Sum of electronic and thermal Enthalpies -209.585754 Eh
Sum of electronic and thermal Free Energies -209.623102 Eh

Energy Value Units
H3CC 1.08582925 Eh
H4CC 1.08582183 Eh
H3ACC 111.4519775 Eh
H3BCC 110.89536538 Eh
H3CCC 109.54163889 Eh
H4ACC 111.89326042 Eh
H4BCC 110.27773219 Eh
H4CCC 109.78486956 Eh
H3ACCN 67.84853432 Eh
H3BCCN -53.2496972 Eh
H3CCCN -172.62520757 Eh
H4ACCN -63.14200373 Eh
H4BCCN 57.52589953 Eh
H4CCCN 176.55907722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0182 1.3233 0.0416 1.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8702 -35.6410 -30.6830 0.0224 -0.0617 0.4221

JOB |

Energies

Energy Value Units
SCF Done: -211.134265750 Eh

Energy Value Units
H3CC 1.0852053 Eh
H4CC 1.08517526 Eh
H3ACC 111.31667479 Eh
H3BCC 110.30097168 Eh
H3CCC 110.26877129 Eh
H4ACC 111.39711222 Eh
H4BCC 110.18896409 Eh
H4CCC 110.34945975 Eh
H3ACCN 65.32850964 Eh
H3BCCN -54.98602998 Eh
H3CCCN -174.51631568 Eh
H4ACCN -63.54341332 Eh
H4BCCN 56.65721392 Eh
H4CCCN 175.93127429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0112 0.7457 0.1252 0.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1427 -37.8066 -32.2256 0.0378 -0.0468 -0.1495

JOB |

Energies

Energy Value Units
SCF Done: -211.134265750 Eh
Zero-point correction 0.159464 Eh
Thermal correction to Energy 0.166321 Eh
Thermal correction to Enthalpy 0.167265 Eh
Thermal correction to Gibbs Free Energy 0.128100 Eh
Sum of electronic and zero-point Energies -210.974802 Eh
Sum of electronic and thermal Energies -210.967945 Eh
Sum of electronic and thermal Enthalpies -210.967001 Eh
Sum of electronic and thermal Free Energies -211.006166 Eh

Energy Value Units
H3CC 1.0852053 Eh
H4CC 1.08517526 Eh
H3ACC 111.31667479 Eh
H3BCC 110.30097168 Eh
H3CCC 110.26877129 Eh
H4ACC 111.39711222 Eh
H4BCC 110.18896409 Eh
H4CCC 110.34945975 Eh
H3ACCN 65.32850964 Eh
H3BCCN -54.98602998 Eh
H3CCCN -174.51631568 Eh
H4ACCN -63.54341332 Eh
H4BCCN 56.65721392 Eh
H4CCCN 175.93127429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0112 0.7457 0.1252 0.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1427 -37.8066 -32.2256 0.0378 -0.0468 -0.1495

JOB |

Energies

Energy Value Units
SCF Done: -212.307289903 Eh

Energy Value Units
H3CC 1.08670565 Eh
H4CC 1.08651562 Eh
H3ACC 111.92350982 Eh
H3BCC 111.10479138 Eh
H3CCC 110.2780417 Eh
H4ACC 112.26314278 Eh
H4BCC 110.58068534 Eh
H4CCC 110.53035795 Eh
H3ACCN 65.1845226 Eh
H3BCCN -55.62865039 Eh
H3CCCN -175.11860888 Eh
H4ACCN -62.26467327 Eh
H4BCCN 58.18383299 Eh
H4CCCN 176.98809571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 0.9754 0.1665 0.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1227 -38.0201 -32.2335 0.0494 -0.0984 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -212.307289903 Eh
Zero-point correction 0.160226 Eh
Thermal correction to Energy 0.166808 Eh
Thermal correction to Enthalpy 0.167752 Eh
Thermal correction to Gibbs Free Energy 0.130206 Eh
Sum of electronic and zero-point Energies -212.147064 Eh
Sum of electronic and thermal Energies -212.140482 Eh
Sum of electronic and thermal Enthalpies -212.139538 Eh
Sum of electronic and thermal Free Energies -212.177084 Eh

Energy Value Units
H3CC 1.08670565 Eh
H4CC 1.08651562 Eh
H3ACC 111.92350982 Eh
H3BCC 111.10479138 Eh
H3CCC 110.2780417 Eh
H4ACC 112.26314278 Eh
H4BCC 110.58068534 Eh
H4CCC 110.53035795 Eh
H3ACCN 65.1845226 Eh
H3BCCN -55.62865039 Eh
H3CCCN -175.11860888 Eh
H4ACCN -62.26467327 Eh
H4BCCN 58.18383299 Eh
H4CCCN 176.98809571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 0.9754 0.1665 0.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1227 -38.0201 -32.2335 0.0494 -0.0984 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -212.311353349 Eh

Energy Value Units
H3CC 1.08727601 Eh
H4CC 1.08702402 Eh
H3ACC 111.94833459 Eh
H3BCC 111.19459021 Eh
H3CCC 110.17571492 Eh
H4ACC 112.21724297 Eh
H4BCC 110.60849519 Eh
H4CCC 110.49335314 Eh
H3ACCN 64.58994827 Eh
H3BCCN -56.29638381 Eh
H3CCCN -175.7903823 Eh
H4ACCN -61.61588761 Eh
H4BCCN 58.84032164 Eh
H4CCCN 177.61978572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 1.0335 0.1358 1.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4366 -38.7052 -32.5728 0.0618 -0.1168 0.0192

JOB |

Energies

Energy Value Units
Zero-point correction 0.159897 Eh
Thermal correction to Energy 0.166489 Eh
Thermal correction to Enthalpy 0.167434 Eh
Thermal correction to Gibbs Free Energy 0.129889 Eh
Sum of electronic and zero-point Energies -212.151456 Eh
Sum of electronic and thermal Energies -212.144864 Eh
Sum of electronic and thermal Enthalpies -212.143920 Eh
Sum of electronic and thermal Free Energies -212.181465 Eh

Energy Value Units
H3CC 1.08727601 Eh
H4CC 1.08702402 Eh
H3ACC 111.94833459 Eh
H3BCC 111.19459021 Eh
H3CCC 110.17571492 Eh
H4ACC 112.21724297 Eh
H4BCC 110.60849519 Eh
H4CCC 110.49335314 Eh
H3ACCN 64.58994827 Eh
H3BCCN -56.29638381 Eh
H3CCCN -175.7903823 Eh
H4ACCN -61.61588761 Eh
H4BCCN 58.84032164 Eh
H4CCCN 177.61978572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 1.0335 0.1358 1.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4366 -38.7052 -32.5728 0.0618 -0.1168 0.0192

JOB |

Energies

Energy Value Units
SCF Done: -212.305983928 Eh

alpha-alpha T2 = 0.2701543152e-01 E2 = -0.8208832277e-01
alpha-beta T2 = 0.1708176301e+00 E2 = -0.5268370877e+00
beta-beta T2 = 0.2701543152e-01 E2 = -0.8208832277e-01
ANorm 0.1106728735e+01
E2 -0.6910137332e+00
EUMP2 -0.21299699766108e+03
Energy Value Units
H3CC 1.09532268 Eh
H4CC 1.09515121 Eh
H3ACC 111.58081373 Eh
H3BCC 110.77661257 Eh
H3CCC 110.43073331 Eh
H4ACC 112.04445672 Eh
H4BCC 110.13817907 Eh
H4CCC 110.71395233 Eh
H3ACCN 65.01034087 Eh
H3BCCN -55.67159038 Eh
H3CCCN -175.25156916 Eh
H4ACCN -62.22614927 Eh
H4BCCN 58.02171168 Eh
H4CCCN 176.74560182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 1.1364 0.1608 1.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1133 -38.4381 -32.3760 -0.0105 -0.0989 0.0373

JOB |

Energies

Energy Value Units
SCF Done: -212.305983928 Eh
Zero-point correction 0.153789 Eh
Thermal correction to Energy 0.160449 Eh
Thermal correction to Enthalpy 0.161393 Eh
Thermal correction to Gibbs Free Energy 0.123892 Eh
Sum of electronic and zero-point Energies -212.843209 Eh
Sum of electronic and thermal Energies -212.836549 Eh
Sum of electronic and thermal Enthalpies -212.835604 Eh
Sum of electronic and thermal Free Energies -212.873106 Eh

alpha-alpha T2 = 0.2701543149e-01 E2 = -0.8208832274e-01
alpha-beta T2 = 0.1708176300e+00 E2 = -0.5268370876e+00
beta-beta T2 = 0.2701543149e-01 E2 = -0.8208832274e-01
ANorm 0.1565150787e+01
E2 -0.6910137331e+00
EUMP2 -0.21299699766101e+03
Energy Value Units
H3CC 1.09532268 Eh
H4CC 1.09515121 Eh
H3ACC 111.58081373 Eh
H3BCC 110.77661257 Eh
H3CCC 110.43073331 Eh
H4ACC 112.04445672 Eh
H4BCC 110.13817907 Eh
H4CCC 110.71395233 Eh
H3ACCN 65.01034087 Eh
H3BCCN -55.67159038 Eh
H3CCCN -175.25156916 Eh
H4ACCN -62.22614927 Eh
H4BCCN 58.02171168 Eh
H4CCCN 176.74560182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 1.1364 0.1608 1.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1133 -38.4381 -32.3760 -0.0105 -0.0989 0.0373

JOB |

Energies

Energy Value Units
SCF Done: -212.310028519 Eh

alpha-alpha T2 = 0.2793244904e-01 E2 = -0.8337856182e-01
alpha-beta T2 = 0.1742082068e+00 E2 = -0.5323276372e+00
beta-beta T2 = 0.2793244904e-01 E2 = -0.8337856182e-01
ANorm 0.1109086608e+01
E2 -0.6990847608e+00
EUMP2 -0.21300911327958e+03
Energy Value Units
H3CC 1.0965422 Eh
H4CC 1.09631649 Eh
H3ACC 111.70280953 Eh
H3BCC 110.88438375 Eh
H3CCC 110.11693394 Eh
H4ACC 111.8632587 Eh
H4BCC 110.1888435 Eh
H4CCC 110.66273339 Eh
H3ACCN 64.08979188 Eh
H3BCCN -56.78963194 Eh
H3CCCN -176.33659185 Eh
H4ACCN -60.76869637 Eh
H4BCCN 59.49589711 Eh
H4CCCN 178.22902723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 1.1630 0.1494 1.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4478 -39.0844 -32.6909 0.0060 -0.1147 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -212.310028519 Eh

alpha-alpha T2 = 0.2793244906e-01 E2 = -0.8337856191e-01
alpha-beta T2 = 0.1742082070e+00 E2 = -0.5323276377e+00
beta-beta T2 = 0.2793244906e-01 E2 = -0.8337856191e-01
ANorm 0.1109086608e+01
E2 -0.6990847615e+00
EUMP2 -0.21300911328030e+03

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