GENERAL INFO

Title: 000006601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 1 F 5 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: -1148.03665386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4850 0.4039 0.4671 0.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6190 -65.1682 -60.5484 0.9483 1.5441 1.8496

JOB |

Energies

Energy Value Units
SCF Done: -1148.03664840 Eh
Zero-point correction 0.032532 Eh
Thermal correction to Energy 0.042378 Eh
Thermal correction to Enthalpy 0.043322 Eh
Thermal correction to Gibbs Free Energy -0.004193 Eh
Sum of electronic and zero-point Energies -1148.004116 Eh
Sum of electronic and thermal Energies -1147.994270 Eh
Sum of electronic and thermal Enthalpies -1147.993326 Eh
Sum of electronic and thermal Free Energies -1148.040842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5524 -0.5058 -0.2349 0.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4074 -63.4120 -62.8938 -1.4699 -1.2620 2.7179

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