GENERAL INFO

Title: 000137102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 F 6 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: -1055.65838490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 3.1482 -0.6153 3.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3948 -58.6899 -65.1916 -0.0029 -0.0008 -0.5116

JOB |

Energies

Energy Value Units
SCF Done: -1055.65835388 Eh
Zero-point correction 0.063397 Eh
Thermal correction to Energy 0.074787 Eh
Thermal correction to Enthalpy 0.075731 Eh
Thermal correction to Gibbs Free Energy 0.024719 Eh
Sum of electronic and zero-point Energies -1055.594956 Eh
Sum of electronic and thermal Energies -1055.583567 Eh
Sum of electronic and thermal Enthalpies -1055.582623 Eh
Sum of electronic and thermal Free Energies -1055.633635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.1903 -0.3355 3.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3946 -59.0735 -65.2830 0.0001 -0.0004 0.3360

Report data Creative Commons License
This HTML file Creative Commons License