GENERAL INFO

Title: 000138154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -381.677673506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5618 0.0442 -1.4503 4.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2501 -67.9827 -51.6745 0.0067 -1.9031 -0.2696

JOB |

Energies

Energy Value Units
SCF Done: -381.677671845 Eh
Zero-point correction 0.153391 Eh
Thermal correction to Energy 0.163894 Eh
Thermal correction to Enthalpy 0.164838 Eh
Thermal correction to Gibbs Free Energy 0.118276 Eh
Sum of electronic and zero-point Energies -381.524281 Eh
Sum of electronic and thermal Energies -381.513778 Eh
Sum of electronic and thermal Enthalpies -381.512834 Eh
Sum of electronic and thermal Free Energies -381.559396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5723 -0.0001 -1.4175 4.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0349 -67.9872 -51.5868 -0.0006 2.0297 -0.0004

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