GENERAL INFO

Title: 000069581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -654.720001316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0862 -4.5971 -1.7850 4.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6688 -59.7215 -58.1846 0.9697 6.1355 -0.5530

JOB |

Energies

Energy Value Units
SCF Done: -654.719991296 Eh
Zero-point correction 0.084753 Eh
Thermal correction to Energy 0.094925 Eh
Thermal correction to Enthalpy 0.095869 Eh
Thermal correction to Gibbs Free Energy 0.047285 Eh
Sum of electronic and zero-point Energies -654.635238 Eh
Sum of electronic and thermal Energies -654.625066 Eh
Sum of electronic and thermal Enthalpies -654.624122 Eh
Sum of electronic and thermal Free Energies -654.672706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3009 4.8996 -0.4795 4.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9515 -59.1736 -58.1088 -4.1708 -4.9618 0.4944

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