GENERAL INFO

Title: 000184129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -611.258402241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4906 2.3706 -0.0002 6.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2763 -82.9506 -93.1586 0.3985 0.0046 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -611.258404807 Eh
Zero-point correction 0.216330 Eh
Thermal correction to Energy 0.228541 Eh
Thermal correction to Enthalpy 0.229486 Eh
Thermal correction to Gibbs Free Energy 0.177882 Eh
Sum of electronic and zero-point Energies -611.042074 Eh
Sum of electronic and thermal Energies -611.029863 Eh
Sum of electronic and thermal Enthalpies -611.028919 Eh
Sum of electronic and thermal Free Energies -611.080523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4670 -2.4342 0.0002 6.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9856 -82.9429 -93.1586 -0.4711 -0.0025 0.0014

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