GENERAL INFO

Title: 000181064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 2 O 4
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: -1918.67779061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4745 -4.9541 0.0192 4.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3027 -165.9314 -163.3224 3.4147 -2.3486 5.9548

JOB |

Energies

Energy Value Units
SCF Done: -1918.67776250 Eh
Zero-point correction 0.367571 Eh
Thermal correction to Energy 0.389924 Eh
Thermal correction to Enthalpy 0.390868 Eh
Thermal correction to Gibbs Free Energy 0.314147 Eh
Sum of electronic and zero-point Energies -1918.310192 Eh
Sum of electronic and thermal Energies -1918.287838 Eh
Sum of electronic and thermal Enthalpies -1918.286894 Eh
Sum of electronic and thermal Free Energies -1918.363615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4353 -3.7170 -2.9812 4.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5207 -169.7817 -155.7268 6.5019 -1.3432 -0.4260

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