GENERAL INFO

Title: 000163491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 F 2 O 4
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: -734.377012117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4608 -1.0176 -4.2766 4.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9722 -68.0506 -66.7862 2.5216 2.8728 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -734.377007458 Eh
Zero-point correction 0.165820 Eh
Thermal correction to Energy 0.178236 Eh
Thermal correction to Enthalpy 0.179180 Eh
Thermal correction to Gibbs Free Energy 0.127473 Eh
Sum of electronic and zero-point Energies -734.211187 Eh
Sum of electronic and thermal Energies -734.198771 Eh
Sum of electronic and thermal Enthalpies -734.197827 Eh
Sum of electronic and thermal Free Energies -734.249534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4852 1.0206 -4.2675 4.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5072 -68.4144 -66.8920 3.6830 -2.8959 0.2028

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