GENERAL INFO

Title: 000282619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10Cl4
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: -2606.99807384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7289 0.2057 1.2238 1.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7808 -170.1240 -167.6008 3.5036 7.2885 -1.2571

JOB |

Energies

Energy Value Units
SCF Done: -2606.99806736 Eh
Zero-point correction 0.230552 Eh
Thermal correction to Energy 0.250764 Eh
Thermal correction to Enthalpy 0.251708 Eh
Thermal correction to Gibbs Free Energy 0.179281 Eh
Sum of electronic and zero-point Energies -2606.767515 Eh
Sum of electronic and thermal Energies -2606.747303 Eh
Sum of electronic and thermal Enthalpies -2606.746359 Eh
Sum of electronic and thermal Free Energies -2606.818786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7057 0.0868 1.2513 1.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3707 -170.2091 -167.7526 1.9461 -7.5747 2.6689

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