GENERAL INFO

Title: 000190117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 Cl 2 O 3
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: -2032.54371863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8925 -0.0478 -4.5203 4.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6518 -164.1793 -168.2787 2.5912 -14.6764 6.8540

JOB |

Energies

Energy Value Units
SCF Done: -2032.54371377 Eh
Zero-point correction 0.365536 Eh
Thermal correction to Energy 0.392349 Eh
Thermal correction to Enthalpy 0.393293 Eh
Thermal correction to Gibbs Free Energy 0.303426 Eh
Sum of electronic and zero-point Energies -2032.178178 Eh
Sum of electronic and thermal Energies -2032.151365 Eh
Sum of electronic and thermal Enthalpies -2032.150420 Eh
Sum of electronic and thermal Free Energies -2032.240287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9436 4.2463 1.5200 4.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5038 -160.4515 -169.1507 12.6205 7.3444 -5.9328

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