GENERAL INFO

Title: 000096382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 1
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: -400.083807346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1379 -0.0003 0.0000 6.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1742 -49.5859 -60.2856 -0.0024 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -400.083807345 Eh
Zero-point correction 0.106971 Eh
Thermal correction to Energy 0.115220 Eh
Thermal correction to Enthalpy 0.116164 Eh
Thermal correction to Gibbs Free Energy 0.073081 Eh
Sum of electronic and zero-point Energies -399.976836 Eh
Sum of electronic and thermal Energies -399.968588 Eh
Sum of electronic and thermal Enthalpies -399.967644 Eh
Sum of electronic and thermal Free Energies -400.010726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1379 -0.0003 0.0000 6.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4173 -49.5859 -60.2856 -0.0025 0.0001 -0.0002

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