GENERAL INFO

Title: 000075412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 5 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: -2588.89186312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2453 -0.5572 0.0007 0.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2508 -95.2933 -87.6057 -0.3314 0.0072 0.0737

JOB |

Energies

Energy Value Units
SCF Done: -2588.89187905 Eh
Zero-point correction 0.026718 Eh
Thermal correction to Energy 0.038146 Eh
Thermal correction to Enthalpy 0.039090 Eh
Thermal correction to Gibbs Free Energy -0.013955 Eh
Sum of electronic and zero-point Energies -2588.865161 Eh
Sum of electronic and thermal Energies -2588.853733 Eh
Sum of electronic and thermal Enthalpies -2588.852789 Eh
Sum of electronic and thermal Free Energies -2588.905834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2692 0.0060 -0.5461 0.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2727 -87.6051 -95.3890 0.0029 -0.0502 0.0311

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