GENERAL INFO

Title: 000069495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 Cl 4 O 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: -2907.55678917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6057 0.6208 -5.5858 6.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9977 -171.0620 -199.6343 6.0227 4.5414 -7.0739

JOB |

Energies

Energy Value Units
SCF Done: -2907.55680609 Eh
Zero-point correction 0.244991 Eh
Thermal correction to Energy 0.269713 Eh
Thermal correction to Enthalpy 0.270657 Eh
Thermal correction to Gibbs Free Energy 0.188629 Eh
Sum of electronic and zero-point Energies -2907.311815 Eh
Sum of electronic and thermal Energies -2907.287093 Eh
Sum of electronic and thermal Enthalpies -2907.286149 Eh
Sum of electronic and thermal Free Energies -2907.368177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3332 -0.5028 -5.7164 6.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0298 -171.4087 -201.1569 6.2253 -7.6628 7.3722

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