GENERAL INFO

Title: 000057841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 6 O 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: -1211.43421523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8051 0.5704 -0.8388 2.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2195 -116.4558 -115.5296 0.7988 -6.8780 7.8342

JOB |

Energies

Energy Value Units
SCF Done: -1211.43424771 Eh
Zero-point correction 0.201678 Eh
Thermal correction to Energy 0.220646 Eh
Thermal correction to Enthalpy 0.221591 Eh
Thermal correction to Gibbs Free Energy 0.153601 Eh
Sum of electronic and zero-point Energies -1211.232570 Eh
Sum of electronic and thermal Energies -1211.213601 Eh
Sum of electronic and thermal Enthalpies -1211.212657 Eh
Sum of electronic and thermal Free Energies -1211.280647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8071 0.7509 0.6755 2.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3556 -113.3305 -118.6946 6.8033 1.7547 -7.4274

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