GENERAL INFO

Title: 000122960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 F 6 O 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: -789.036934907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3072 -0.2022 0.7178 0.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6374 -54.2957 -56.6210 6.5019 4.0001 3.9552

JOB |

Energies

Energy Value Units
SCF Done: -789.036945755 Eh
Zero-point correction 0.057858 Eh
Thermal correction to Energy 0.067788 Eh
Thermal correction to Enthalpy 0.068732 Eh
Thermal correction to Gibbs Free Energy 0.020105 Eh
Sum of electronic and zero-point Energies -788.979087 Eh
Sum of electronic and thermal Energies -788.969158 Eh
Sum of electronic and thermal Enthalpies -788.968214 Eh
Sum of electronic and thermal Free Energies -789.016841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3117 -0.6785 -0.3050 0.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1992 -59.6995 -50.8779 -1.1526 7.2290 -0.7760

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