GENERAL INFO

Title: 000026093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17189
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: -569.492566782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1150 2.4533 1.1039 7.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3761 -79.0621 -82.7401 3.5715 2.0731 1.0183

JOB |

Energies

Energy Value Units
SCF Done: -569.492593974 Eh
Zero-point correction 0.137915 Eh
Thermal correction to Energy 0.150276 Eh
Thermal correction to Enthalpy 0.151220 Eh
Thermal correction to Gibbs Free Energy 0.097043 Eh
Sum of electronic and zero-point Energies -569.354679 Eh
Sum of electronic and thermal Energies -569.342318 Eh
Sum of electronic and thermal Enthalpies -569.341374 Eh
Sum of electronic and thermal Free Energies -569.395551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1671 -2.5485 0.0024 7.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8421 -78.5328 -82.9310 3.8849 -0.0140 0.0175

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