GENERAL INFO

Title: 000069544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 F 4 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: -1005.23150940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7648 1.8332 1.9156 3.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2513 -89.7868 -88.4520 -5.3779 -8.2681 -4.0630

JOB |

Energies

Energy Value Units
SCF Done: -1005.23151270 Eh
Zero-point correction 0.091759 Eh
Thermal correction to Energy 0.106027 Eh
Thermal correction to Enthalpy 0.106971 Eh
Thermal correction to Gibbs Free Energy 0.049400 Eh
Sum of electronic and zero-point Energies -1005.139754 Eh
Sum of electronic and thermal Energies -1005.125485 Eh
Sum of electronic and thermal Enthalpies -1005.124541 Eh
Sum of electronic and thermal Free Energies -1005.182112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8682 1.8859 1.7602 3.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3257 -90.2835 -88.8234 -5.5671 -7.9087 -4.3679

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