GENERAL INFO

Title: 000093157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59481
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: -573.225013748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1347 1.0092 -1.2753 2.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9261 -73.8713 -80.5576 6.2128 5.0449 8.1787

JOB |

Energies

Energy Value Units
SCF Done: -573.224993937 Eh
Zero-point correction 0.210879 Eh
Thermal correction to Energy 0.223079 Eh
Thermal correction to Enthalpy 0.224023 Eh
Thermal correction to Gibbs Free Energy 0.172930 Eh
Sum of electronic and zero-point Energies -573.014114 Eh
Sum of electronic and thermal Energies -573.001915 Eh
Sum of electronic and thermal Enthalpies -573.000971 Eh
Sum of electronic and thermal Free Energies -573.052064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1135 0.2258 1.6382 2.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2322 -69.2761 -86.2286 -7.8330 0.5701 0.1660

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