GENERAL INFO

Title: 000298200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H20F4N2
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: -1661.97722649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6332 -183.9735 -215.1093 0.0058 0.0060 -13.1758

JOB |

Energies

Energy Value Units
SCF Done: -1661.97718566 Eh
Zero-point correction 0.413785 Eh
Thermal correction to Energy 0.443919 Eh
Thermal correction to Enthalpy 0.444863 Eh
Thermal correction to Gibbs Free Energy 0.348604 Eh
Sum of electronic and zero-point Energies -1661.563401 Eh
Sum of electronic and thermal Energies -1661.533267 Eh
Sum of electronic and thermal Enthalpies -1661.532323 Eh
Sum of electronic and thermal Free Energies -1661.628582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6308 -186.6436 -212.4410 -0.0014 0.0012 -15.7954

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