GENERAL INFO

Title: 000121896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -574.395905765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9764 1.8077 -0.8813 2.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4886 -69.7178 -89.4810 -0.2907 -2.1716 -0.2056

JOB |

Energies

Energy Value Units
SCF Done: -574.395902230 Eh
Zero-point correction 0.234394 Eh
Thermal correction to Energy 0.245949 Eh
Thermal correction to Enthalpy 0.246893 Eh
Thermal correction to Gibbs Free Energy 0.197414 Eh
Sum of electronic and zero-point Energies -574.161508 Eh
Sum of electronic and thermal Energies -574.149953 Eh
Sum of electronic and thermal Enthalpies -574.149009 Eh
Sum of electronic and thermal Free Energies -574.198488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9796 -1.8169 0.8545 2.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0973 -69.7187 -89.5330 0.5689 1.9349 -0.0085

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