GENERAL INFO

Title: 000275506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClF3O2
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: -1294.85975502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5835 1.5736 -1.3923 2.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8662 -91.8383 -98.8945 -13.4201 0.7187 7.3508

JOB |

Energies

Energy Value Units
SCF Done: -1294.85965690 Eh
Zero-point correction 0.160244 Eh
Thermal correction to Energy 0.175706 Eh
Thermal correction to Enthalpy 0.176651 Eh
Thermal correction to Gibbs Free Energy 0.115037 Eh
Sum of electronic and zero-point Energies -1294.699413 Eh
Sum of electronic and thermal Energies -1294.683950 Eh
Sum of electronic and thermal Enthalpies -1294.683006 Eh
Sum of electronic and thermal Free Energies -1294.744620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6530 -1.5271 1.4130 2.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1304 -99.0214 -98.8981 17.5654 3.4702 3.8920

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