GENERAL INFO

Title: 000028018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -457.813738758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9116 0.3811 0.0414 1.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4750 -56.4331 -68.9023 5.0133 0.1311 -0.0208

JOB |

Energies

Energy Value Units
SCF Done: -457.813741084 Eh
Zero-point correction 0.168075 Eh
Thermal correction to Energy 0.178914 Eh
Thermal correction to Enthalpy 0.179858 Eh
Thermal correction to Gibbs Free Energy 0.131103 Eh
Sum of electronic and zero-point Energies -457.645667 Eh
Sum of electronic and thermal Energies -457.634827 Eh
Sum of electronic and thermal Enthalpies -457.633883 Eh
Sum of electronic and thermal Free Energies -457.682638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9101 -0.3883 0.0445 1.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5104 -56.4418 -68.9031 5.0463 -0.1586 0.0345

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