GENERAL INFO

Title: 000011911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6826
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: -456.656092073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7894 4.2316 -0.0006 4.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5065 -54.9462 -69.8743 -1.2799 -0.0011 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -456.656089117 Eh
Zero-point correction 0.149273 Eh
Thermal correction to Energy 0.157772 Eh
Thermal correction to Enthalpy 0.158716 Eh
Thermal correction to Gibbs Free Energy 0.116201 Eh
Sum of electronic and zero-point Energies -456.506816 Eh
Sum of electronic and thermal Energies -456.498317 Eh
Sum of electronic and thermal Enthalpies -456.497373 Eh
Sum of electronic and thermal Free Energies -456.539888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0084 4.1320 0.0006 4.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8190 -55.3205 -69.8741 1.7018 -0.0011 0.0020

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