GENERAL INFO

Title: 000223862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22Cl2O3
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: -1881.58506269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8979 -0.3314 -0.2057 0.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1015 -170.6117 -140.2404 -0.1126 -8.7314 1.4810

JOB |

Energies

Energy Value Units
SCF Done: -1881.58514463 Eh
Zero-point correction 0.363858 Eh
Thermal correction to Energy 0.389730 Eh
Thermal correction to Enthalpy 0.390674 Eh
Thermal correction to Gibbs Free Energy 0.304551 Eh
Sum of electronic and zero-point Energies -1881.221286 Eh
Sum of electronic and thermal Energies -1881.195415 Eh
Sum of electronic and thermal Enthalpies -1881.194471 Eh
Sum of electronic and thermal Free Energies -1881.280594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8298 0.2801 -0.4380 0.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3558 -170.3574 -138.1031 0.2253 1.2256 2.5866

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