GENERAL INFO

Title: 000015244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 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: -1016.66706816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4475 1.7210 -1.7585 5.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9119 -80.2450 -83.7303 3.5814 -1.3485 -1.5968

JOB |

Energies

Energy Value Units
SCF Done: -1016.66705660 Eh
Zero-point correction 0.098386 Eh
Thermal correction to Energy 0.112093 Eh
Thermal correction to Enthalpy 0.113037 Eh
Thermal correction to Gibbs Free Energy 0.056996 Eh
Sum of electronic and zero-point Energies -1016.568671 Eh
Sum of electronic and thermal Energies -1016.554964 Eh
Sum of electronic and thermal Enthalpies -1016.554020 Eh
Sum of electronic and thermal Free Energies -1016.610061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4655 -1.6648 1.7667 5.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8379 -80.4860 -83.7801 -3.2894 1.6908 -1.3985

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