GENERAL INFO

Title: 000238406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11ClF2O
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: -969.538839075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0087 -0.6294 -0.5679 3.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8501 -70.9462 -65.0269 0.0882 0.0661 -3.4442

JOB |

Energies

Energy Value Units
SCF Done: -969.538809862 Eh
Zero-point correction 0.164198 Eh
Thermal correction to Energy 0.176421 Eh
Thermal correction to Enthalpy 0.177365 Eh
Thermal correction to Gibbs Free Energy 0.124601 Eh
Sum of electronic and zero-point Energies -969.374612 Eh
Sum of electronic and thermal Energies -969.362389 Eh
Sum of electronic and thermal Enthalpies -969.361445 Eh
Sum of electronic and thermal Free Energies -969.414208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9710 -0.7318 0.6398 3.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6264 -69.4982 -66.7400 0.7757 0.7771 4.4411

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