GENERAL INFO

Title: 000293591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12F6O2
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: -1098.51136523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9439 1.2228 -2.4834 6.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6561 -102.6135 -103.4961 1.7230 -2.6913 0.7439

JOB |

Energies

Energy Value Units
SCF Done: -1098.51137924 Eh
Zero-point correction 0.204937 Eh
Thermal correction to Energy 0.223332 Eh
Thermal correction to Enthalpy 0.224276 Eh
Thermal correction to Gibbs Free Energy 0.156303 Eh
Sum of electronic and zero-point Energies -1098.306443 Eh
Sum of electronic and thermal Energies -1098.288047 Eh
Sum of electronic and thermal Enthalpies -1098.287103 Eh
Sum of electronic and thermal Free Energies -1098.355076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0184 0.7701 2.4864 6.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5314 -102.5968 -103.6859 -1.3957 -2.9048 -0.7712

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