GENERAL INFO

Title: 000076414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -569.590396033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.3544 0.0000 1.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7075 -62.7114 -82.8412 0.0055 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -569.590396033 Eh
Zero-point correction 0.141764 Eh
Thermal correction to Energy 0.152393 Eh
Thermal correction to Enthalpy 0.153337 Eh
Thermal correction to Gibbs Free Energy 0.105143 Eh
Sum of electronic and zero-point Energies -569.448632 Eh
Sum of electronic and thermal Energies -569.438003 Eh
Sum of electronic and thermal Enthalpies -569.437059 Eh
Sum of electronic and thermal Free Energies -569.485253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.3544 0.0000 1.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7075 -62.8062 -82.8412 -0.0020 0.0001 -0.0001

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