GENERAL INFO

Title: 000186513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 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: -2493.13040056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4704 -2.1541 -1.5585 3.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5077 -175.9873 -196.6531 -2.0051 8.4531 6.2312

JOB |

Energies

Energy Value Units
SCF Done: -2493.13036960 Eh
Zero-point correction 0.378292 Eh
Thermal correction to Energy 0.406852 Eh
Thermal correction to Enthalpy 0.407796 Eh
Thermal correction to Gibbs Free Energy 0.314318 Eh
Sum of electronic and zero-point Energies -2492.752078 Eh
Sum of electronic and thermal Energies -2492.723518 Eh
Sum of electronic and thermal Enthalpies -2492.722574 Eh
Sum of electronic and thermal Free Energies -2492.816052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6961 2.4957 -0.3488 3.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9483 -175.5897 -192.6607 -3.3161 -9.8043 -7.6804

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