GENERAL INFO

Title: 000020327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 3 O 2
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: -2305.04514994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2642 4.3667 -1.2382 4.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5191 -174.0249 -163.2032 -1.0294 -3.3711 -11.8630

JOB |

Energies

Energy Value Units
SCF Done: -2305.04514420 Eh
Zero-point correction 0.379214 Eh
Thermal correction to Energy 0.405953 Eh
Thermal correction to Enthalpy 0.406897 Eh
Thermal correction to Gibbs Free Energy 0.318519 Eh
Sum of electronic and zero-point Energies -2304.665930 Eh
Sum of electronic and thermal Energies -2304.639191 Eh
Sum of electronic and thermal Enthalpies -2304.638247 Eh
Sum of electronic and thermal Free Energies -2304.726625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5613 -4.3657 1.1367 4.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5423 -169.4364 -164.1638 1.7782 3.8913 -11.7682

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