GENERAL INFO

Title: 000145459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -573.133555585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3030 0.0003 1.7666 7.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3267 -88.2046 -79.0690 -0.0001 4.5488 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -573.133482136 Eh
Zero-point correction 0.206907 Eh
Thermal correction to Energy 0.220192 Eh
Thermal correction to Enthalpy 0.221136 Eh
Thermal correction to Gibbs Free Energy 0.167520 Eh
Sum of electronic and zero-point Energies -572.926575 Eh
Sum of electronic and thermal Energies -572.913290 Eh
Sum of electronic and thermal Enthalpies -572.912346 Eh
Sum of electronic and thermal Free Energies -572.965962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1480 -0.0003 2.3154 7.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6981 -88.2069 -80.0163 0.0004 -6.5362 0.0001

Report data Creative Commons License
This HTML file Creative Commons License