GENERAL INFO

Title: 000258385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161050
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: -420.958240553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8472 0.2207 -2.8535 3.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2761 -61.1867 -57.0161 -3.1050 -3.1602 -1.1903

JOB |

Energies

Energy Value Units
SCF Done: -420.958227625 Eh
Zero-point correction 0.189106 Eh
Thermal correction to Energy 0.198045 Eh
Thermal correction to Enthalpy 0.198989 Eh
Thermal correction to Gibbs Free Energy 0.154041 Eh
Sum of electronic and zero-point Energies -420.769121 Eh
Sum of electronic and thermal Energies -420.760183 Eh
Sum of electronic and thermal Enthalpies -420.759239 Eh
Sum of electronic and thermal Free Energies -420.804187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0710 2.6492 0.5464 3.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2602 -56.7292 -60.9615 3.9232 -2.5492 1.4411

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