GENERAL INFO

Title: 000059118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 F 6 O 3
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: -1252.16983972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0439 0.7651 0.4214 7.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3531 -116.0819 -118.9833 -3.3859 -1.0656 6.2711

JOB |

Energies

Energy Value Units
SCF Done: -1252.16980466 Eh
Zero-point correction 0.264136 Eh
Thermal correction to Energy 0.286526 Eh
Thermal correction to Enthalpy 0.287470 Eh
Thermal correction to Gibbs Free Energy 0.211409 Eh
Sum of electronic and zero-point Energies -1251.905669 Eh
Sum of electronic and thermal Energies -1251.883279 Eh
Sum of electronic and thermal Enthalpies -1251.882335 Eh
Sum of electronic and thermal Free Energies -1251.958396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9647 -1.3408 0.2724 7.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2180 -111.6884 -123.9587 3.9144 -1.0969 1.2722

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