GENERAL INFO

Title: 000252412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26Cl4O2
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: -2842.99379462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9539 -4.3454 1.5278 5.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8275 -192.4482 -210.6329 4.2587 0.4097 1.0011

JOB |

Energies

Energy Value Units
SCF Done: -2842.99381604 Eh
Zero-point correction 0.427345 Eh
Thermal correction to Energy 0.457741 Eh
Thermal correction to Enthalpy 0.458685 Eh
Thermal correction to Gibbs Free Energy 0.363077 Eh
Sum of electronic and zero-point Energies -2842.566471 Eh
Sum of electronic and thermal Energies -2842.536075 Eh
Sum of electronic and thermal Enthalpies -2842.535131 Eh
Sum of electronic and thermal Free Energies -2842.630739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4485 -2.0406 -1.0390 5.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1267 -194.4637 -203.9177 2.7659 0.4409 -9.9510

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