GENERAL INFO

Title: 000011377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -456.659709894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8026 -1.9016 -0.0012 3.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0288 -59.9329 -69.8955 -5.0626 0.0066 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -456.659720716 Eh
Zero-point correction 0.149362 Eh
Thermal correction to Energy 0.157756 Eh
Thermal correction to Enthalpy 0.158700 Eh
Thermal correction to Gibbs Free Energy 0.116465 Eh
Sum of electronic and zero-point Energies -456.510358 Eh
Sum of electronic and thermal Energies -456.501965 Eh
Sum of electronic and thermal Enthalpies -456.501021 Eh
Sum of electronic and thermal Free Energies -456.543256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7571 1.9670 0.0012 3.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1824 -60.1431 -69.8959 4.7596 -0.0065 -0.0014

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