GENERAL INFO

Title: 000007564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4298
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: -573.211888047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0297 0.3002 -0.0850 3.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8891 -70.5345 -88.5711 4.6194 -2.8076 0.7116

JOB |

Energies

Energy Value Units
SCF Done: -573.211880633 Eh
Zero-point correction 0.210547 Eh
Thermal correction to Energy 0.222687 Eh
Thermal correction to Enthalpy 0.223632 Eh
Thermal correction to Gibbs Free Energy 0.171820 Eh
Sum of electronic and zero-point Energies -573.001333 Eh
Sum of electronic and thermal Energies -572.989193 Eh
Sum of electronic and thermal Enthalpies -572.988249 Eh
Sum of electronic and thermal Free Energies -573.040061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0240 0.3475 -0.1051 3.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1023 -70.6746 -88.6028 4.4736 -2.6042 0.8819

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