GENERAL INFO

Title: 000074815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 10 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: -1376.04798542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0002 -0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1284 -104.4257 -94.9553 -0.0074 -0.0003 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1376.04798711 Eh
Zero-point correction 0.064236 Eh
Thermal correction to Energy 0.080722 Eh
Thermal correction to Enthalpy 0.081666 Eh
Thermal correction to Gibbs Free Energy 0.018363 Eh
Sum of electronic and zero-point Energies -1375.983751 Eh
Sum of electronic and thermal Energies -1375.967265 Eh
Sum of electronic and thermal Enthalpies -1375.966321 Eh
Sum of electronic and thermal Free Energies -1376.029625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0002 0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1285 -104.4256 -94.9553 0.0199 -0.0003 0.0007

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