GENERAL INFO

Title: 000227973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2
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: -458.965502422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7209 3.1095 -1.6471 3.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4402 -65.8647 -67.3964 1.6982 0.3296 1.5576

JOB |

Energies

Energy Value Units
SCF Done: -458.965518324 Eh
Zero-point correction 0.191537 Eh
Thermal correction to Energy 0.200854 Eh
Thermal correction to Enthalpy 0.201798 Eh
Thermal correction to Gibbs Free Energy 0.156042 Eh
Sum of electronic and zero-point Energies -458.773981 Eh
Sum of electronic and thermal Energies -458.764664 Eh
Sum of electronic and thermal Enthalpies -458.763720 Eh
Sum of electronic and thermal Free Energies -458.809477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7110 3.3002 1.2267 3.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2902 -66.3768 -67.0101 -1.2642 0.7534 -1.8088

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