GENERAL INFO

Title: 000293555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190484
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: -1286.61890460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6829 0.8147 -0.0084 9.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9109 -120.4161 -125.1766 -1.3593 2.7098 -1.3498

JOB |

Energies

Energy Value Units
SCF Done: -1286.61889755 Eh
Zero-point correction 0.204909 Eh
Thermal correction to Energy 0.225040 Eh
Thermal correction to Enthalpy 0.225984 Eh
Thermal correction to Gibbs Free Energy 0.153015 Eh
Sum of electronic and zero-point Energies -1286.413988 Eh
Sum of electronic and thermal Energies -1286.393858 Eh
Sum of electronic and thermal Enthalpies -1286.392913 Eh
Sum of electronic and thermal Free Energies -1286.465882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6592 1.0025 -0.3446 9.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9986 -120.1784 -125.5618 1.5727 1.4923 0.4606

Report data Creative Commons License
This HTML file Creative Commons License