GENERAL INFO

Title: 000236798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClF2O
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: -1081.31742510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4746 0.7360 -2.1867 2.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2620 -83.6150 -81.5649 2.5518 -11.3992 -0.2636

JOB |

Energies

Energy Value Units
SCF Done: -1081.31743023 Eh
Zero-point correction 0.137997 Eh
Thermal correction to Energy 0.149975 Eh
Thermal correction to Enthalpy 0.150920 Eh
Thermal correction to Gibbs Free Energy 0.097714 Eh
Sum of electronic and zero-point Energies -1081.179433 Eh
Sum of electronic and thermal Energies -1081.167455 Eh
Sum of electronic and thermal Enthalpies -1081.166511 Eh
Sum of electronic and thermal Free Energies -1081.219717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8118 1.6147 -1.2679 2.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1147 -79.1065 -82.5997 -7.7254 5.2243 -2.3656

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