GENERAL INFO

Title: 000009622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 1 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: -672.921499567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9181 0.3225 0.0000 0.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8227 -31.0318 -27.0593 0.7107 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -672.921495063 Eh
Zero-point correction 0.010828 Eh
Thermal correction to Energy 0.014630 Eh
Thermal correction to Enthalpy 0.015574 Eh
Thermal correction to Gibbs Free Energy -0.016294 Eh
Sum of electronic and zero-point Energies -672.910667 Eh
Sum of electronic and thermal Energies -672.906865 Eh
Sum of electronic and thermal Enthalpies -672.905921 Eh
Sum of electronic and thermal Free Energies -672.937789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9076 0.3510 0.0000 0.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4411 -31.1011 -27.0593 0.8032 -0.0001 0.0002

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