GENERAL INFO

Title: 000132116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 F 2 O 5
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: -809.527125756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6097 3.1904 -0.4540 3.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4130 -84.1109 -74.5414 2.7992 10.0294 -0.2796

JOB |

Energies

Energy Value Units
SCF Done: -809.527114072 Eh
Zero-point correction 0.168665 Eh
Thermal correction to Energy 0.182293 Eh
Thermal correction to Enthalpy 0.183237 Eh
Thermal correction to Gibbs Free Energy 0.129119 Eh
Sum of electronic and zero-point Energies -809.358450 Eh
Sum of electronic and thermal Energies -809.344821 Eh
Sum of electronic and thermal Enthalpies -809.343877 Eh
Sum of electronic and thermal Free Energies -809.397995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7576 3.1132 -0.7016 3.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8991 -83.6806 -74.4146 4.4396 9.8036 0.8067

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