GENERAL INFO

Title: 000036104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23994
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: -573.225938208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3759 -1.8259 0.3688 2.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6171 -69.1145 -90.2369 4.9878 -0.7200 1.0081

JOB |

Energies

Energy Value Units
SCF Done: -573.225934684 Eh
Zero-point correction 0.210730 Eh
Thermal correction to Energy 0.223078 Eh
Thermal correction to Enthalpy 0.224022 Eh
Thermal correction to Gibbs Free Energy 0.172606 Eh
Sum of electronic and zero-point Energies -573.015205 Eh
Sum of electronic and thermal Energies -573.002857 Eh
Sum of electronic and thermal Enthalpies -573.001912 Eh
Sum of electronic and thermal Free Energies -573.053329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3537 -1.8407 -0.3771 2.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5446 -69.3601 -90.2502 -4.8093 -0.6850 -0.9735

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