GENERAL INFO

Title: 000238413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9F3O2
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: -759.373699512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6825 3.7717 1.2714 6.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1620 -79.2272 -77.2870 -2.0104 -0.0126 -1.2450

JOB |

Energies

Energy Value Units
SCF Done: -759.373772306 Eh
Zero-point correction 0.159782 Eh
Thermal correction to Energy 0.172295 Eh
Thermal correction to Enthalpy 0.173239 Eh
Thermal correction to Gibbs Free Energy 0.119437 Eh
Sum of electronic and zero-point Energies -759.213990 Eh
Sum of electronic and thermal Energies -759.201478 Eh
Sum of electronic and thermal Enthalpies -759.200534 Eh
Sum of electronic and thermal Free Energies -759.254336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1571 -1.7756 -2.8323 6.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9201 -78.0237 -79.1541 1.1053 0.5023 -1.6376

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