GENERAL INFO

Title: 000015231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 1 F 1 O 2
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: -865.821064930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7269 -0.1294 2.3961 3.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5537 -53.1348 -51.1641 10.5978 -0.9527 -1.2628

JOB |

Energies

Energy Value Units
SCF Done: -865.821041131 Eh
Zero-point correction 0.098983 Eh
Thermal correction to Energy 0.108112 Eh
Thermal correction to Enthalpy 0.109056 Eh
Thermal correction to Gibbs Free Energy 0.061780 Eh
Sum of electronic and zero-point Energies -865.722058 Eh
Sum of electronic and thermal Energies -865.712929 Eh
Sum of electronic and thermal Enthalpies -865.711985 Eh
Sum of electronic and thermal Free Energies -865.759261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5887 0.5490 2.4879 3.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8343 -51.4610 -51.2046 9.9287 -1.7115 2.2081

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