GENERAL INFO

Title: 000122931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91707
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: -573.163519829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1271 -2.0854 -0.0011 8.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8147 -85.6297 -83.7358 -3.8025 -0.0034 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -573.163514323 Eh
Zero-point correction 0.205759 Eh
Thermal correction to Energy 0.219485 Eh
Thermal correction to Enthalpy 0.220429 Eh
Thermal correction to Gibbs Free Energy 0.165703 Eh
Sum of electronic and zero-point Energies -572.957755 Eh
Sum of electronic and thermal Energies -572.944030 Eh
Sum of electronic and thermal Enthalpies -572.943086 Eh
Sum of electronic and thermal Free Energies -572.997812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1023 -2.1800 0.0000 8.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5645 -85.7292 -83.7356 -4.5340 -0.0002 0.0015

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