GENERAL INFO

Title: 000136191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 F 6 O 1 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: -1091.54032974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1712 -2.5505 -2.6587 3.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7124 -55.9788 -62.1053 0.8500 0.4816 5.1409

JOB |

Energies

Energy Value Units
SCF Done: -1091.54033573 Eh
Zero-point correction 0.039134 Eh
Thermal correction to Energy 0.050352 Eh
Thermal correction to Enthalpy 0.051296 Eh
Thermal correction to Gibbs Free Energy 0.000420 Eh
Sum of electronic and zero-point Energies -1091.501201 Eh
Sum of electronic and thermal Energies -1091.489984 Eh
Sum of electronic and thermal Enthalpies -1091.489039 Eh
Sum of electronic and thermal Free Energies -1091.539916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0172 2.9836 -2.1681 3.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7735 -54.5542 -63.8808 0.0772 -0.0039 -3.5643

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