GENERAL INFO

Title: 000142117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 F 2 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: -733.939666649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3270 0.0522 0.7475 3.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5294 -52.3353 -52.6876 -0.0339 0.8304 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -733.939669788 Eh
Zero-point correction 0.086851 Eh
Thermal correction to Energy 0.094811 Eh
Thermal correction to Enthalpy 0.095755 Eh
Thermal correction to Gibbs Free Energy 0.053428 Eh
Sum of electronic and zero-point Energies -733.852819 Eh
Sum of electronic and thermal Energies -733.844859 Eh
Sum of electronic and thermal Enthalpies -733.843915 Eh
Sum of electronic and thermal Free Energies -733.886241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3160 -0.0010 -0.7970 3.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6944 -52.3340 -52.7681 -0.0050 -0.7671 -0.0097

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