GENERAL INFO

Title: 000052388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33953
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: -573.148313332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0627 -0.8057 -3.3812 4.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1575 -91.1606 -84.2320 0.2678 9.4473 -0.8938

JOB |

Energies

Energy Value Units
SCF Done: -573.148306436 Eh
Zero-point correction 0.206592 Eh
Thermal correction to Energy 0.220119 Eh
Thermal correction to Enthalpy 0.221063 Eh
Thermal correction to Gibbs Free Energy 0.164922 Eh
Sum of electronic and zero-point Energies -572.941714 Eh
Sum of electronic and thermal Energies -572.928188 Eh
Sum of electronic and thermal Enthalpies -572.927244 Eh
Sum of electronic and thermal Free Energies -572.983384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0750 -0.8114 3.3686 4.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4222 -91.3104 -84.2157 -0.5178 9.5363 1.3536

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