GENERAL INFO

Title: 000247356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2
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: -570.767148347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7368 3.2308 -0.2534 7.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3818 -81.9745 -81.9901 1.0934 -0.4266 0.1447

JOB |

Energies

Energy Value Units
SCF Done: -570.767146684 Eh
Zero-point correction 0.163114 Eh
Thermal correction to Energy 0.174790 Eh
Thermal correction to Enthalpy 0.175734 Eh
Thermal correction to Gibbs Free Energy 0.124218 Eh
Sum of electronic and zero-point Energies -570.604033 Eh
Sum of electronic and thermal Energies -570.592357 Eh
Sum of electronic and thermal Enthalpies -570.591413 Eh
Sum of electronic and thermal Free Energies -570.642929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7694 -3.1720 -0.0040 7.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1766 -82.2615 -81.9678 1.5147 0.0065 -0.0295

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