GENERAL INFO

Title: 000132221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 F 2 O 7
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: -957.470221568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7743 1.5320 1.1184 2.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3605 -83.5261 -87.8490 -1.2585 10.0559 -10.4969

JOB |

Energies

Energy Value Units
SCF Done: -957.470253765 Eh
Zero-point correction 0.129284 Eh
Thermal correction to Energy 0.144603 Eh
Thermal correction to Enthalpy 0.145547 Eh
Thermal correction to Gibbs Free Energy 0.085673 Eh
Sum of electronic and zero-point Energies -957.340970 Eh
Sum of electronic and thermal Energies -957.325651 Eh
Sum of electronic and thermal Enthalpies -957.324707 Eh
Sum of electronic and thermal Free Energies -957.384581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9122 -1.3884 1.0779 2.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9913 -81.9177 -90.9662 -3.3840 -7.8210 10.0894

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