GENERAL INFO

Title: 000294328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16F6O4
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: -1517.59040994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1880 -2.2438 1.3707 3.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0232 -132.0986 -160.2494 10.7710 5.0951 -1.3495

JOB |

Energies

Energy Value Units
SCF Done: -1517.59038604 Eh
Zero-point correction 0.296725 Eh
Thermal correction to Energy 0.323573 Eh
Thermal correction to Enthalpy 0.324518 Eh
Thermal correction to Gibbs Free Energy 0.237665 Eh
Sum of electronic and zero-point Energies -1517.293661 Eh
Sum of electronic and thermal Energies -1517.266813 Eh
Sum of electronic and thermal Enthalpies -1517.265869 Eh
Sum of electronic and thermal Free Energies -1517.352721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0820 1.6888 2.1250 3.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4068 -137.5511 -155.7038 12.2866 -0.9670 10.2197

Report data Creative Commons License
This HTML file Creative Commons License