GENERAL INFO

Title: 000069545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 4 O 3
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: -928.879416599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0400 -0.0002 0.0001 3.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5124 -97.1056 -76.3527 0.0004 0.0001 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -928.879416603 Eh
Zero-point correction 0.066161 Eh
Thermal correction to Energy 0.077973 Eh
Thermal correction to Enthalpy 0.078917 Eh
Thermal correction to Gibbs Free Energy 0.027988 Eh
Sum of electronic and zero-point Energies -928.813256 Eh
Sum of electronic and thermal Energies -928.801444 Eh
Sum of electronic and thermal Enthalpies -928.800500 Eh
Sum of electronic and thermal Free Energies -928.851429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0400 0.0002 0.0001 3.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9295 -97.1056 -76.3527 0.0004 0.0000 -0.0007

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