GENERAL INFO

Title: 000031126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20389
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: -573.215711635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0479 -1.7267 2.4474 3.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5207 -76.4292 -80.6665 5.8237 -9.2716 3.1724

JOB |

Energies

Energy Value Units
SCF Done: -573.215706469 Eh
Zero-point correction 0.210810 Eh
Thermal correction to Energy 0.222674 Eh
Thermal correction to Enthalpy 0.223618 Eh
Thermal correction to Gibbs Free Energy 0.171632 Eh
Sum of electronic and zero-point Energies -573.004896 Eh
Sum of electronic and thermal Energies -572.993033 Eh
Sum of electronic and thermal Enthalpies -572.992088 Eh
Sum of electronic and thermal Free Energies -573.044074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1284 -0.8589 2.8103 3.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4705 -74.9799 -81.7344 2.4838 -10.1206 1.2716

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