GENERAL INFO

Title: 000011373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7270
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: -456.659137526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4641 -2.6577 0.0018 4.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3055 -58.8078 -69.8924 -2.9403 -0.0081 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -456.659141734 Eh
Zero-point correction 0.149407 Eh
Thermal correction to Energy 0.157794 Eh
Thermal correction to Enthalpy 0.158739 Eh
Thermal correction to Gibbs Free Energy 0.116514 Eh
Sum of electronic and zero-point Energies -456.509734 Eh
Sum of electronic and thermal Energies -456.501347 Eh
Sum of electronic and thermal Enthalpies -456.500403 Eh
Sum of electronic and thermal Free Energies -456.542628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4943 -2.6178 0.0018 4.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8946 -58.8992 -69.8926 -3.4079 -0.0077 -0.0014

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