GENERAL INFO

Title: 000151044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 F 3 O 4 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: -1019.51193497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6720 3.1130 -0.0847 4.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1051 -71.4278 -54.9793 5.1231 -0.0520 0.4261

JOB |

Energies

Energy Value Units
SCF Done: -1019.51193473 Eh
Zero-point correction 0.075124 Eh
Thermal correction to Energy 0.086675 Eh
Thermal correction to Enthalpy 0.087619 Eh
Thermal correction to Gibbs Free Energy 0.035019 Eh
Sum of electronic and zero-point Energies -1019.436810 Eh
Sum of electronic and thermal Energies -1019.425259 Eh
Sum of electronic and thermal Enthalpies -1019.424315 Eh
Sum of electronic and thermal Free Energies -1019.476916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7897 0.2298 -3.0005 4.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0571 -55.0693 -72.1135 0.3686 -3.9458 1.3178

Report data Creative Commons License
This HTML file Creative Commons License