GENERAL INFO

Title: 000078296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53225
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: -611.237005352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0226 -0.6763 0.1204 3.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6096 -80.5889 -88.4827 4.0487 -2.4972 0.3984

JOB |

Energies

Energy Value Units
SCF Done: -611.236969893 Eh
Zero-point correction 0.215649 Eh
Thermal correction to Energy 0.227965 Eh
Thermal correction to Enthalpy 0.228909 Eh
Thermal correction to Gibbs Free Energy 0.175413 Eh
Sum of electronic and zero-point Energies -611.021321 Eh
Sum of electronic and thermal Energies -611.009005 Eh
Sum of electronic and thermal Enthalpies -611.008061 Eh
Sum of electronic and thermal Free Energies -611.061557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0412 -0.5610 0.2110 3.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8006 -80.3683 -88.4406 3.5527 -3.1126 -0.8106

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