GENERAL INFO

Title: 000222635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132495
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: -1881.52250271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3406 0.4375 0.7532 5.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3448 -153.9206 -156.6680 2.7114 2.1733 3.7288

JOB |

Energies

Energy Value Units
SCF Done: -1881.52242532 Eh
Zero-point correction 0.365683 Eh
Thermal correction to Energy 0.389670 Eh
Thermal correction to Enthalpy 0.390614 Eh
Thermal correction to Gibbs Free Energy 0.307768 Eh
Sum of electronic and zero-point Energies -1881.156742 Eh
Sum of electronic and thermal Energies -1881.132756 Eh
Sum of electronic and thermal Enthalpies -1881.131812 Eh
Sum of electronic and thermal Free Energies -1881.214658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0826 -0.2807 -1.8370 5.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2216 -159.2951 -153.5741 0.1622 5.6179 0.0538

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