GENERAL INFO

Title: 000278871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22F6O8
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: -1973.96946127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3697 0.0019 1.8254 3.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1412 -179.7038 -205.4168 -0.0554 -22.5476 0.0609

JOB |

Energies

Energy Value Units
SCF Done: -1973.96960197 Eh
Zero-point correction 0.403085 Eh
Thermal correction to Energy 0.438320 Eh
Thermal correction to Enthalpy 0.439264 Eh
Thermal correction to Gibbs Free Energy 0.333287 Eh
Sum of electronic and zero-point Energies -1973.566516 Eh
Sum of electronic and thermal Energies -1973.531282 Eh
Sum of electronic and thermal Enthalpies -1973.530338 Eh
Sum of electronic and thermal Free Energies -1973.636315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0505 -0.0092 -2.3199 3.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8490 -179.7042 -198.8056 0.0349 -25.6878 0.0054

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