GENERAL INFO

Title: 000280302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2
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: -457.844523905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2867 -0.5271 -0.9819 3.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4144 -61.4112 -67.7536 -5.6150 1.6818 0.5116

JOB |

Energies

Energy Value Units
SCF Done: -457.844521530 Eh
Zero-point correction 0.172190 Eh
Thermal correction to Energy 0.181512 Eh
Thermal correction to Enthalpy 0.182456 Eh
Thermal correction to Gibbs Free Energy 0.137653 Eh
Sum of electronic and zero-point Energies -457.672332 Eh
Sum of electronic and thermal Energies -457.663010 Eh
Sum of electronic and thermal Enthalpies -457.662066 Eh
Sum of electronic and thermal Free Energies -457.706868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3750 0.0038 0.8080 3.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4003 -59.5640 -67.9053 5.6820 -1.3982 0.6002

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