GENERAL INFO

Title: 000239976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152829
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: -573.214374912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3947 0.0001 0.0002 2.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2159 -76.3330 -86.2987 0.0003 0.0022 -0.1640

JOB |

Energies

Energy Value Units
SCF Done: -573.214375291 Eh
Zero-point correction 0.208038 Eh
Thermal correction to Energy 0.219015 Eh
Thermal correction to Enthalpy 0.219959 Eh
Thermal correction to Gibbs Free Energy 0.170520 Eh
Sum of electronic and zero-point Energies -573.006337 Eh
Sum of electronic and thermal Energies -572.995360 Eh
Sum of electronic and thermal Enthalpies -572.994416 Eh
Sum of electronic and thermal Free Energies -573.043855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3947 0.0000 0.0001 2.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6526 -76.3303 -86.3014 0.0000 -0.0003 0.0192

Report data Creative Commons License
This HTML file Creative Commons License