GENERAL INFO

Title: 000152245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 6 F 18 O 12
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: -3385.82635018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4907 -2.9588 1.4914 4.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.9457 -274.5267 -280.1174 2.3905 -4.5230 -4.8838

JOB |

Energies

Energy Value Units
SCF Done: -3385.82618440 Eh
Zero-point correction 0.257678 Eh
Thermal correction to Energy 0.303781 Eh
Thermal correction to Enthalpy 0.304725 Eh
Thermal correction to Gibbs Free Energy 0.178491 Eh
Sum of electronic and zero-point Energies -3385.568507 Eh
Sum of electronic and thermal Energies -3385.522404 Eh
Sum of electronic and thermal Enthalpies -3385.521459 Eh
Sum of electronic and thermal Free Energies -3385.647693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4695 -2.2336 2.4681 4.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.3566 -278.1067 -275.9564 1.0472 -4.7531 -5.5014

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