GENERAL INFO

Title: 000218070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8FO5P
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: -935.577831000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9634 -0.3329 -1.9558 2.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2958 -60.3313 -76.3763 -4.1360 10.7764 -2.7206

JOB |

Energies

Energy Value Units
SCF Done: -935.577805789 Eh
Zero-point correction 0.125052 Eh
Thermal correction to Energy 0.137735 Eh
Thermal correction to Enthalpy 0.138679 Eh
Thermal correction to Gibbs Free Energy 0.084585 Eh
Sum of electronic and zero-point Energies -935.452754 Eh
Sum of electronic and thermal Energies -935.440071 Eh
Sum of electronic and thermal Enthalpies -935.439127 Eh
Sum of electronic and thermal Free Energies -935.493221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8000 2.0406 0.2471 2.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7100 -73.5210 -60.7843 -9.9061 -7.3108 -2.3827

Report data Creative Commons License
This HTML file Creative Commons License