GENERAL INFO

Title: 000136338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 F 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: -520.631393043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -3.0052 0.0305 3.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5690 -34.7537 -33.6279 0.0012 0.0003 -0.4336

JOB |

Energies

Energy Value Units
SCF Done: -520.631392849 Eh
Zero-point correction 0.076411 Eh
Thermal correction to Energy 0.082628 Eh
Thermal correction to Enthalpy 0.083573 Eh
Thermal correction to Gibbs Free Energy 0.047128 Eh
Sum of electronic and zero-point Energies -520.554982 Eh
Sum of electronic and thermal Energies -520.548764 Eh
Sum of electronic and thermal Enthalpies -520.547820 Eh
Sum of electronic and thermal Free Energies -520.584265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0052 0.0219 3.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5690 -34.8029 -33.6265 0.0000 0.0000 -0.7040

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