GENERAL INFO

Title: 000263133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22Cl2O2
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: -1996.72336453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5623 1.1221 0.5846 1.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3325 -176.9256 -171.8663 -15.2378 -1.2338 12.4757

JOB |

Energies

Energy Value Units
SCF Done: -1996.72334937 Eh
Zero-point correction 0.390993 Eh
Thermal correction to Energy 0.417372 Eh
Thermal correction to Enthalpy 0.418317 Eh
Thermal correction to Gibbs Free Energy 0.330194 Eh
Sum of electronic and zero-point Energies -1996.332356 Eh
Sum of electronic and thermal Energies -1996.305977 Eh
Sum of electronic and thermal Enthalpies -1996.305033 Eh
Sum of electronic and thermal Free Energies -1996.393156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6254 1.0429 -0.6640 1.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5967 -175.4777 -170.6299 13.8762 -2.0396 -11.9931

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