GENERAL INFO

Title: 000142744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 6 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: -1244.22289565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0199 2.6756 -0.3082 3.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9033 -90.2803 -108.6568 -9.8611 5.1328 -4.0574

JOB |

Energies

Energy Value Units
SCF Done: -1244.22284925 Eh
Zero-point correction 0.138338 Eh
Thermal correction to Energy 0.156732 Eh
Thermal correction to Enthalpy 0.157677 Eh
Thermal correction to Gibbs Free Energy 0.087645 Eh
Sum of electronic and zero-point Energies -1244.084511 Eh
Sum of electronic and thermal Energies -1244.066117 Eh
Sum of electronic and thermal Enthalpies -1244.065173 Eh
Sum of electronic and thermal Free Energies -1244.135204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4776 2.2348 0.4530 3.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2196 -89.4568 -106.2245 2.7942 4.2745 7.5586

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