GENERAL INFO

Title: 000045441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 4 F 1 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: -2248.49011620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0223 2.3194 1.1346 3.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3423 -104.7392 -95.4002 12.4894 -4.7531 1.5080

JOB |

Energies

Energy Value Units
SCF Done: -2248.49008478 Eh
Zero-point correction 0.144793 Eh
Thermal correction to Energy 0.159621 Eh
Thermal correction to Enthalpy 0.160565 Eh
Thermal correction to Gibbs Free Energy 0.099260 Eh
Sum of electronic and zero-point Energies -2248.345292 Eh
Sum of electronic and thermal Energies -2248.330464 Eh
Sum of electronic and thermal Enthalpies -2248.329520 Eh
Sum of electronic and thermal Free Energies -2248.390825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0219 2.2250 -1.3113 3.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1962 -104.7251 -95.1171 -14.4940 -2.6951 -0.7969

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