GENERAL INFO

Title: 000102709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 Cl 6 F 4
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: -3581.02261474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8382 0.9931 0.3718 1.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0203 -160.8726 -162.4284 -2.1607 -5.8969 0.3655

JOB |

Energies

Energy Value Units
SCF Done: -3581.02262488 Eh
Zero-point correction 0.148989 Eh
Thermal correction to Energy 0.169952 Eh
Thermal correction to Enthalpy 0.170896 Eh
Thermal correction to Gibbs Free Energy 0.097330 Eh
Sum of electronic and zero-point Energies -3580.873636 Eh
Sum of electronic and thermal Energies -3580.852673 Eh
Sum of electronic and thermal Enthalpies -3580.851729 Eh
Sum of electronic and thermal Free Energies -3580.925295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7938 0.4005 1.0185 1.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3268 -162.0432 -161.9231 2.5492 -7.0619 0.8005

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