GENERAL INFO

Title: 000101856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 Cl 1 F 6 O 1
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: -1477.98945148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1444 0.3249 0.0005 0.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7566 -116.7268 -102.7154 0.7198 -0.0110 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1477.98948436 Eh
Zero-point correction 0.104593 Eh
Thermal correction to Energy 0.118303 Eh
Thermal correction to Enthalpy 0.119247 Eh
Thermal correction to Gibbs Free Energy 0.062669 Eh
Sum of electronic and zero-point Energies -1477.884891 Eh
Sum of electronic and thermal Energies -1477.871181 Eh
Sum of electronic and thermal Enthalpies -1477.870237 Eh
Sum of electronic and thermal Free Energies -1477.926816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0844 0.3457 -0.0007 0.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5098 -115.9146 -102.7158 1.6687 -0.0017 0.0007

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