GENERAL INFO

Title: 000238292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9F3O
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: -608.121054293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1994 1.5751 0.3535 3.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7360 -63.8070 -58.1456 0.3619 -0.0889 -1.1168

JOB |

Energies

Energy Value Units
SCF Done: -608.121054526 Eh
Zero-point correction 0.142055 Eh
Thermal correction to Energy 0.153584 Eh
Thermal correction to Enthalpy 0.154528 Eh
Thermal correction to Gibbs Free Energy 0.101936 Eh
Sum of electronic and zero-point Energies -607.978999 Eh
Sum of electronic and thermal Energies -607.967471 Eh
Sum of electronic and thermal Enthalpies -607.966526 Eh
Sum of electronic and thermal Free Energies -608.019118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1870 -1.6381 -0.0301 3.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9204 -64.1174 -57.9286 -0.2112 0.0078 0.0129

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