GENERAL INFO

Title: 000293573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10F6O3
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: -1286.61895382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7110 -0.5853 3.1448 9.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4863 -117.8459 -120.8116 -3.1077 -1.8614 6.4383

JOB |

Energies

Energy Value Units
SCF Done: -1286.61895162 Eh
Zero-point correction 0.205078 Eh
Thermal correction to Energy 0.225119 Eh
Thermal correction to Enthalpy 0.226063 Eh
Thermal correction to Gibbs Free Energy 0.154382 Eh
Sum of electronic and zero-point Energies -1286.413874 Eh
Sum of electronic and thermal Energies -1286.393833 Eh
Sum of electronic and thermal Enthalpies -1286.392889 Eh
Sum of electronic and thermal Free Energies -1286.464569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4492 3.3343 -1.9023 9.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0843 -111.3006 -124.9111 3.7057 0.1687 -0.1300

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