GENERAL INFO

Title: 000012172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -416.156581288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5506 -46.5550 -58.5316 -0.0039 -0.0010 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -416.156581288 Eh
Zero-point correction 0.095490 Eh
Thermal correction to Energy 0.103526 Eh
Thermal correction to Enthalpy 0.104470 Eh
Thermal correction to Gibbs Free Energy 0.062282 Eh
Sum of electronic and zero-point Energies -416.061092 Eh
Sum of electronic and thermal Energies -416.053055 Eh
Sum of electronic and thermal Enthalpies -416.052111 Eh
Sum of electronic and thermal Free Energies -416.094299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5506 -46.5550 -58.5316 -0.0003 0.0010 0.0003

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