GENERAL INFO

Title: 000068506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43442
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: -3408.42708581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1825 5.6485 -0.7044 6.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5246 -150.6284 -158.7486 -7.1944 9.0382 2.5961

JOB |

Energies

Energy Value Units
SCF Done: -3408.42709574 Eh
Zero-point correction 0.155216 Eh
Thermal correction to Energy 0.176058 Eh
Thermal correction to Enthalpy 0.177002 Eh
Thermal correction to Gibbs Free Energy 0.103298 Eh
Sum of electronic and zero-point Energies -3408.271880 Eh
Sum of electronic and thermal Energies -3408.251038 Eh
Sum of electronic and thermal Enthalpies -3408.250094 Eh
Sum of electronic and thermal Free Energies -3408.323798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2439 5.6511 0.4414 6.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3018 -147.6010 -157.7273 9.5555 8.3928 -1.9851

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