GENERAL INFO

Title: 000136218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 1 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: -1311.68253328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2544 1.2824 1.8187 2.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7541 -74.9796 -73.6499 0.7305 3.0461 1.2119

JOB |

Energies

Energy Value Units
SCF Done: -1311.68252305 Eh
Zero-point correction 0.063378 Eh
Thermal correction to Energy 0.075531 Eh
Thermal correction to Enthalpy 0.076475 Eh
Thermal correction to Gibbs Free Energy 0.023409 Eh
Sum of electronic and zero-point Energies -1311.619145 Eh
Sum of electronic and thermal Energies -1311.606992 Eh
Sum of electronic and thermal Enthalpies -1311.606048 Eh
Sum of electronic and thermal Free Energies -1311.659115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0231 -1.2405 -1.8648 2.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2181 -75.4668 -73.8272 -0.7329 -2.9370 0.6287

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