GENERAL INFO

Title: 000007111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3074
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: -573.225410605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0033 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7433 -71.4834 -90.6783 0.0054 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -573.225410606 Eh
Zero-point correction 0.210446 Eh
Thermal correction to Energy 0.222864 Eh
Thermal correction to Enthalpy 0.223809 Eh
Thermal correction to Gibbs Free Energy 0.172295 Eh
Sum of electronic and zero-point Energies -573.014964 Eh
Sum of electronic and thermal Energies -573.002546 Eh
Sum of electronic and thermal Enthalpies -573.001602 Eh
Sum of electronic and thermal Free Energies -573.053115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0033 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7433 -71.4834 -90.6783 -0.0054 0.0006 -0.0002

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