GENERAL INFO

Title: 000248744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2
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: -573.189501824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5442 -1.7937 -0.2248 4.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5325 -74.3011 -85.1355 -1.9956 0.8532 -0.1110

JOB |

Energies

Energy Value Units
SCF Done: -573.189517893 Eh
Zero-point correction 0.210489 Eh
Thermal correction to Energy 0.222224 Eh
Thermal correction to Enthalpy 0.223168 Eh
Thermal correction to Gibbs Free Energy 0.169743 Eh
Sum of electronic and zero-point Energies -572.979029 Eh
Sum of electronic and thermal Energies -572.967294 Eh
Sum of electronic and thermal Enthalpies -572.966350 Eh
Sum of electronic and thermal Free Energies -573.019775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5675 -1.7195 0.3111 4.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5320 -74.4237 -85.0944 2.1861 0.7568 -0.6282

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