GENERAL INFO

Title: 000034384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 3 F 7
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: -2230.40713459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2705 -0.3377 0.8957 0.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4708 -97.0125 -98.3966 -1.8908 -1.0414 0.7643

JOB |

Energies

Energy Value Units
SCF Done: -2230.40719824 Eh
Zero-point correction 0.043039 Eh
Thermal correction to Energy 0.057473 Eh
Thermal correction to Enthalpy 0.058417 Eh
Thermal correction to Gibbs Free Energy 0.000388 Eh
Sum of electronic and zero-point Energies -2230.364159 Eh
Sum of electronic and thermal Energies -2230.349725 Eh
Sum of electronic and thermal Enthalpies -2230.348781 Eh
Sum of electronic and thermal Free Energies -2230.406810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2317 -0.2531 0.9336 0.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9615 -97.3522 -98.8604 -2.4326 -1.3672 0.4700

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