GENERAL INFO

Title: 000074912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41756
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: -573.225859763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 1.1320 1.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9742 -68.7099 -89.3633 -10.4791 0.0049 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -573.225874598 Eh
Zero-point correction 0.210847 Eh
Thermal correction to Energy 0.223145 Eh
Thermal correction to Enthalpy 0.224090 Eh
Thermal correction to Gibbs Free Energy 0.172820 Eh
Sum of electronic and zero-point Energies -573.015027 Eh
Sum of electronic and thermal Energies -573.002729 Eh
Sum of electronic and thermal Enthalpies -573.001785 Eh
Sum of electronic and thermal Free Energies -573.053055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 1.1320 1.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4061 -69.2770 -89.3981 -10.0285 -0.0050 0.0028

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