GENERAL INFO

Title: 000078987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 F 3 O 2
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: -683.268295495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7890 -0.0568 0.0187 4.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5856 -69.6352 -62.9146 2.4692 -0.0219 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -683.268293388 Eh
Zero-point correction 0.146764 Eh
Thermal correction to Energy 0.158381 Eh
Thermal correction to Enthalpy 0.159325 Eh
Thermal correction to Gibbs Free Energy 0.107311 Eh
Sum of electronic and zero-point Energies -683.121529 Eh
Sum of electronic and thermal Energies -683.109912 Eh
Sum of electronic and thermal Enthalpies -683.108968 Eh
Sum of electronic and thermal Free Energies -683.160983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7886 -0.0824 -0.0086 4.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7485 -69.6672 -62.9145 -2.6148 -0.0090 -0.0162

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