GENERAL INFO

Title: 000265926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12F2O4
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: -811.704659742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -3.8256 -0.0671 3.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4002 -79.2523 -93.1759 0.3738 -23.3310 0.2317

JOB |

Energies

Energy Value Units
SCF Done: -811.704619921 Eh
Zero-point correction 0.195939 Eh
Thermal correction to Energy 0.212280 Eh
Thermal correction to Enthalpy 0.213224 Eh
Thermal correction to Gibbs Free Energy 0.148792 Eh
Sum of electronic and zero-point Energies -811.508681 Eh
Sum of electronic and thermal Energies -811.492340 Eh
Sum of electronic and thermal Enthalpies -811.491396 Eh
Sum of electronic and thermal Free Energies -811.555828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 0.1192 3.8242 3.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7428 -81.8384 -80.7323 -18.5729 0.5612 0.0055

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