GENERAL INFO

Title: 000067753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 F 3 O 3 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: -1022.85899164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7065 4.5769 0.3244 4.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5242 -84.3187 -76.9251 3.8889 3.3088 1.7124

JOB |

Energies

Energy Value Units
SCF Done: -1022.85897126 Eh
Zero-point correction 0.130637 Eh
Thermal correction to Energy 0.143751 Eh
Thermal correction to Enthalpy 0.144695 Eh
Thermal correction to Gibbs Free Energy 0.089547 Eh
Sum of electronic and zero-point Energies -1022.728334 Eh
Sum of electronic and thermal Energies -1022.715221 Eh
Sum of electronic and thermal Enthalpies -1022.714277 Eh
Sum of electronic and thermal Free Energies -1022.769424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3385 1.2944 -1.0281 4.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5522 -56.1831 -76.0694 -9.6622 3.5051 -6.0128

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