GENERAL INFO

Title: 000282620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180693
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: -2606.99469625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4479 1.2680 -0.0004 1.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4377 -166.4661 -161.5484 8.0569 -0.0032 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -2606.99467714 Eh
Zero-point correction 0.230054 Eh
Thermal correction to Energy 0.249569 Eh
Thermal correction to Enthalpy 0.250513 Eh
Thermal correction to Gibbs Free Energy 0.179863 Eh
Sum of electronic and zero-point Energies -2606.764623 Eh
Sum of electronic and thermal Energies -2606.745108 Eh
Sum of electronic and thermal Enthalpies -2606.744164 Eh
Sum of electronic and thermal Free Energies -2606.814814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5130 -1.2439 0.0004 1.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2351 -165.4961 -161.5480 -7.2063 0.0023 -0.0160

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