GENERAL INFO

Title: 000252622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18Cl2O3
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: -1917.26541859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7764 -1.3275 0.7712 1.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1616 -169.9137 -157.2591 3.4450 -7.6004 12.8880

JOB |

Energies

Energy Value Units
SCF Done: -1917.26547095 Eh
Zero-point correction 0.327262 Eh
Thermal correction to Energy 0.350973 Eh
Thermal correction to Enthalpy 0.351917 Eh
Thermal correction to Gibbs Free Energy 0.268982 Eh
Sum of electronic and zero-point Energies -1916.938209 Eh
Sum of electronic and thermal Energies -1916.914498 Eh
Sum of electronic and thermal Enthalpies -1916.913554 Eh
Sum of electronic and thermal Free Energies -1916.996489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4281 -0.0959 0.9550 1.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0075 -176.4247 -152.1718 -5.2337 7.9472 5.0335

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