GENERAL INFO

Title: 000009673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 F 6 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: -941.509261454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8520 -0.4338 -2.2946 4.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2922 -76.2726 -76.5111 -3.0917 -2.6171 0.2375

JOB |

Energies

Energy Value Units
SCF Done: -941.509252220 Eh
Zero-point correction 0.094294 Eh
Thermal correction to Energy 0.107813 Eh
Thermal correction to Enthalpy 0.108757 Eh
Thermal correction to Gibbs Free Energy 0.051491 Eh
Sum of electronic and zero-point Energies -941.414958 Eh
Sum of electronic and thermal Energies -941.401440 Eh
Sum of electronic and thermal Enthalpies -941.400495 Eh
Sum of electronic and thermal Free Energies -941.457761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8886 0.0033 -2.2737 4.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2403 -77.0810 -76.3038 0.1095 2.5588 0.1938

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