GENERAL INFO

Title: 000296304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClF3O
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: -1181.66557079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8869 -0.9537 -1.2345 4.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9759 -82.9934 -88.9064 -2.0234 -4.9553 3.5779

JOB |

Energies

Energy Value Units
SCF Done: -1181.66555619 Eh
Zero-point correction 0.150921 Eh
Thermal correction to Energy 0.164779 Eh
Thermal correction to Enthalpy 0.165723 Eh
Thermal correction to Gibbs Free Energy 0.107081 Eh
Sum of electronic and zero-point Energies -1181.514635 Eh
Sum of electronic and thermal Energies -1181.500777 Eh
Sum of electronic and thermal Enthalpies -1181.499833 Eh
Sum of electronic and thermal Free Energies -1181.558475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7997 1.2357 -1.2563 4.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8743 -83.9780 -88.4695 -1.9227 4.7756 -3.2257

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