GENERAL INFO

Title: 000176637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Cl 6 O 2
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: -3408.39126871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9255 0.7921 0.3121 2.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3119 -159.8026 -161.6954 1.8539 8.9389 4.6265

JOB |

Energies

Energy Value Units
SCF Done: -3408.39126280 Eh
Zero-point correction 0.154067 Eh
Thermal correction to Energy 0.175343 Eh
Thermal correction to Enthalpy 0.176287 Eh
Thermal correction to Gibbs Free Energy 0.099624 Eh
Sum of electronic and zero-point Energies -3408.237196 Eh
Sum of electronic and thermal Energies -3408.215920 Eh
Sum of electronic and thermal Enthalpies -3408.214976 Eh
Sum of electronic and thermal Free Energies -3408.291639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0052 -0.6429 -0.0391 2.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8556 -156.5379 -163.8786 -3.1570 -7.8349 4.1139

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