GENERAL INFO

Title: 000293594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F6O
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: -1135.12516395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9077 2.8704 -1.3052 5.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0366 -108.2959 -110.3454 2.6881 6.2421 0.7781

JOB |

Energies

Energy Value Units
SCF Done: -1135.12518891 Eh
Zero-point correction 0.174042 Eh
Thermal correction to Energy 0.191924 Eh
Thermal correction to Enthalpy 0.192868 Eh
Thermal correction to Gibbs Free Energy 0.126466 Eh
Sum of electronic and zero-point Energies -1134.951147 Eh
Sum of electronic and thermal Energies -1134.933265 Eh
Sum of electronic and thermal Enthalpies -1134.932321 Eh
Sum of electronic and thermal Free Energies -1134.998723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7769 2.1424 2.5730 5.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5359 -108.1454 -110.4302 -4.4828 5.1992 0.0519

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