GENERAL INFO

Title: 000014338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9372
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: -573.209897208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0002 -0.0068 0.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5709 -78.9456 -86.2160 -1.6068 -0.4535 0.1473

JOB |

Energies

Energy Value Units
SCF Done: -573.209834003 Eh
Zero-point correction 0.208311 Eh
Thermal correction to Energy 0.219240 Eh
Thermal correction to Enthalpy 0.220184 Eh
Thermal correction to Gibbs Free Energy 0.170860 Eh
Sum of electronic and zero-point Energies -573.001523 Eh
Sum of electronic and thermal Energies -572.990594 Eh
Sum of electronic and thermal Enthalpies -572.989650 Eh
Sum of electronic and thermal Free Energies -573.038974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0002 0.0068 0.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4773 -79.0436 -86.2148 0.7176 -0.5020 -0.1461

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