GENERAL INFO

Title: 000232010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20Cl2O2
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: -1919.40976002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -2.7226 -0.0001 2.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3924 -163.1460 -164.4374 -0.0021 -4.1229 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1919.40977985 Eh
Zero-point correction 0.356223 Eh
Thermal correction to Energy 0.381071 Eh
Thermal correction to Enthalpy 0.382016 Eh
Thermal correction to Gibbs Free Energy 0.298227 Eh
Sum of electronic and zero-point Energies -1919.053557 Eh
Sum of electronic and thermal Energies -1919.028708 Eh
Sum of electronic and thermal Enthalpies -1919.027764 Eh
Sum of electronic and thermal Free Energies -1919.111553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 2.7218 -0.0008 2.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9320 -161.6440 -164.8982 0.0135 4.4703 -0.0068

Report data Creative Commons License
This HTML file Creative Commons License