GENERAL INFO

Title: 000194705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Cl 3 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: -2381.40210589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7365 0.1605 -1.1355 2.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8627 -161.2997 -180.0340 -13.6777 0.2201 -4.6160

JOB |

Energies

Energy Value Units
SCF Done: -2381.40199199 Eh
Zero-point correction 0.410294 Eh
Thermal correction to Energy 0.435685 Eh
Thermal correction to Enthalpy 0.436630 Eh
Thermal correction to Gibbs Free Energy 0.353016 Eh
Sum of electronic and zero-point Energies -2380.991698 Eh
Sum of electronic and thermal Energies -2380.966307 Eh
Sum of electronic and thermal Enthalpies -2380.965362 Eh
Sum of electronic and thermal Free Energies -2381.048976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7650 -0.3032 -1.0615 2.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3401 -160.0775 -180.4928 -13.0354 -0.5836 2.3074

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