GENERAL INFO

Title: 000171655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -1058.77601049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4235 1.3973 0.1436 2.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5126 -74.4811 -64.3201 -13.8630 -0.9492 -0.8128

JOB |

Energies

Energy Value Units
SCF Done: -1058.77600008 Eh
Zero-point correction 0.103791 Eh
Thermal correction to Energy 0.116588 Eh
Thermal correction to Enthalpy 0.117532 Eh
Thermal correction to Gibbs Free Energy 0.062306 Eh
Sum of electronic and zero-point Energies -1058.672209 Eh
Sum of electronic and thermal Energies -1058.659413 Eh
Sum of electronic and thermal Enthalpies -1058.658468 Eh
Sum of electronic and thermal Free Energies -1058.713694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4710 0.0047 -1.3192 2.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6086 -64.2632 -75.6295 0.4991 -13.5245 0.3017

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