GENERAL INFO

Title: 000009845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 6 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: -976.167609582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.5449 -0.0030 0.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9131 -77.9603 -68.5837 -0.0005 -0.0002 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -976.167609583 Eh
Zero-point correction 0.046320 Eh
Thermal correction to Energy 0.056247 Eh
Thermal correction to Enthalpy 0.057191 Eh
Thermal correction to Gibbs Free Energy 0.009962 Eh
Sum of electronic and zero-point Energies -976.121289 Eh
Sum of electronic and thermal Energies -976.111363 Eh
Sum of electronic and thermal Enthalpies -976.110419 Eh
Sum of electronic and thermal Free Energies -976.157648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.5449 -0.0035 0.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9131 -78.0175 -68.5837 -0.0005 0.0020 -0.0047

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