GENERAL INFO

Title: 000093885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 F 6 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: -867.522904461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7296 -3.5050 2.6077 4.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1370 -71.8326 -66.5434 8.7074 -0.1333 1.3734

JOB |

Energies

Energy Value Units
SCF Done: -867.522908582 Eh
Zero-point correction 0.112647 Eh
Thermal correction to Energy 0.125553 Eh
Thermal correction to Enthalpy 0.126497 Eh
Thermal correction to Gibbs Free Energy 0.071942 Eh
Sum of electronic and zero-point Energies -867.410262 Eh
Sum of electronic and thermal Energies -867.397356 Eh
Sum of electronic and thermal Enthalpies -867.396412 Eh
Sum of electronic and thermal Free Energies -867.450966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7528 -3.6840 -2.3306 4.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0352 -72.3748 -66.6018 -8.4809 0.7337 -1.0916

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