GENERAL INFO

Title: 000219142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2
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: -420.993713052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7201 3.6209 -0.2175 4.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1099 -55.1106 -64.0131 3.0295 -2.0871 -0.6408

JOB |

Energies

Energy Value Units
SCF Done: -420.993697780 Eh
Zero-point correction 0.185696 Eh
Thermal correction to Energy 0.195499 Eh
Thermal correction to Enthalpy 0.196443 Eh
Thermal correction to Gibbs Free Energy 0.151123 Eh
Sum of electronic and zero-point Energies -420.808002 Eh
Sum of electronic and thermal Energies -420.798199 Eh
Sum of electronic and thermal Enthalpies -420.797254 Eh
Sum of electronic and thermal Free Energies -420.842575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7163 3.6293 -0.0779 4.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4863 -55.2817 -64.0218 -3.4886 -1.9824 -0.0685

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