GENERAL INFO

Title: 10__h_dimethylimidazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477876
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H11BN2
Calculation type: Geometry optimization Minimum
Method(s): WB97XD wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -331.475429349 Eh

Energy Value Units
HF -331.4754293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1046 9.0327 -5.3351 13.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4238 -71.2788 -53.0531 -26.2284 13.9088 4.4235

JOB |

Energies

Energy Value Units
SCF Done: -331.475439625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1060 9.0308 -5.3310 13.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4349 -71.2984 -52.9911 -26.1940 13.9163 4.3983

JOB |

Energies

Energy Value Units
SCF Done: -331.475567339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1107 9.0412 -5.3400 13.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4405 -71.2944 -53.0527 -26.2442 13.9127 4.4267

JOB |

Energies

Energy Value Units
SCF Done: -331.475567339 Eh
Zero-point correction 0.159670 Eh
Thermal correction to Energy 0.168948 Eh
Thermal correction to Enthalpy 0.169892 Eh
Thermal correction to Gibbs Free Energy 0.125534 Eh
Sum of electronic and zero-point Energies -331.315897 Eh
Sum of electronic and thermal Energies -331.306620 Eh
Sum of electronic and thermal Enthalpies -331.305676 Eh
Sum of electronic and thermal Free Energies -331.350033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1107 9.0412 -5.3400 13.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4405 -71.2944 -53.0527 -26.2442 13.9127 4.4267

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