GENERAL INFO

Title: 000086530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 8 O 2
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: -1138.54383838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6162 -0.1119 -0.0995 0.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1411 -86.3192 -82.7447 -0.1132 0.4385 0.4282

JOB |

Energies

Energy Value Units
SCF Done: -1138.54384291 Eh
Zero-point correction 0.055150 Eh
Thermal correction to Energy 0.068833 Eh
Thermal correction to Enthalpy 0.069777 Eh
Thermal correction to Gibbs Free Energy 0.013543 Eh
Sum of electronic and zero-point Energies -1138.488693 Eh
Sum of electronic and thermal Energies -1138.475010 Eh
Sum of electronic and thermal Enthalpies -1138.474066 Eh
Sum of electronic and thermal Free Energies -1138.530299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6190 -0.1053 -0.0889 0.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0922 -86.2866 -82.7729 -0.0870 0.4076 0.5633

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