GENERAL INFO

Title: 000067812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 10 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: -1262.95485854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2330 -0.1628 -0.1401 0.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1889 -92.3744 -90.1497 0.1957 1.1234 -0.0455

JOB |

Energies

Energy Value Units
SCF Done: -1262.95486034 Eh
Zero-point correction 0.055960 Eh
Thermal correction to Energy 0.071527 Eh
Thermal correction to Enthalpy 0.072471 Eh
Thermal correction to Gibbs Free Energy 0.011622 Eh
Sum of electronic and zero-point Energies -1262.898901 Eh
Sum of electronic and thermal Energies -1262.883333 Eh
Sum of electronic and thermal Enthalpies -1262.882389 Eh
Sum of electronic and thermal Free Energies -1262.943238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2240 -0.1715 0.1441 0.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1700 -92.3874 -90.1748 -0.0039 1.1052 0.1224

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