GENERAL INFO

Title: 000045065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 1 F 1 O 3
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: -1019.47309006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6531 -2.7081 1.8237 5.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9601 -82.5411 -72.0466 0.9139 -3.7520 -0.9036

JOB |

Energies

Energy Value Units
SCF Done: -1019.47308708 Eh
Zero-point correction 0.159280 Eh
Thermal correction to Energy 0.172056 Eh
Thermal correction to Enthalpy 0.173000 Eh
Thermal correction to Gibbs Free Energy 0.117040 Eh
Sum of electronic and zero-point Energies -1019.313808 Eh
Sum of electronic and thermal Energies -1019.301032 Eh
Sum of electronic and thermal Enthalpies -1019.300087 Eh
Sum of electronic and thermal Free Energies -1019.356047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9288 -3.3411 2.3904 5.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6339 -81.0223 -70.0663 2.1989 -4.3596 -3.5574

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