GENERAL INFO

Title: 000101831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 F 4 O 4 P 1
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: -1314.90557874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7657 -1.2728 -0.5786 5.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8766 -88.5929 -110.8835 -1.3347 3.6187 -2.3744

JOB |

Energies

Energy Value Units
SCF Done: -1314.90550799 Eh
Zero-point correction 0.206931 Eh
Thermal correction to Energy 0.225594 Eh
Thermal correction to Enthalpy 0.226538 Eh
Thermal correction to Gibbs Free Energy 0.158327 Eh
Sum of electronic and zero-point Energies -1314.698577 Eh
Sum of electronic and thermal Energies -1314.679914 Eh
Sum of electronic and thermal Enthalpies -1314.678970 Eh
Sum of electronic and thermal Free Energies -1314.747181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8314 0.5666 -0.9357 5.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8234 -90.2016 -109.5922 3.4101 2.6794 -5.6525

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