GENERAL INFO

Title: 000186512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112575
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: -2493.12922422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9244 2.5281 -2.5827 4.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9627 -184.7226 -184.9678 17.0896 -0.3222 6.2671

JOB |

Energies

Energy Value Units
SCF Done: -2493.12924585 Eh
Zero-point correction 0.378547 Eh
Thermal correction to Energy 0.406909 Eh
Thermal correction to Enthalpy 0.407853 Eh
Thermal correction to Gibbs Free Energy 0.315599 Eh
Sum of electronic and zero-point Energies -2492.750699 Eh
Sum of electronic and thermal Energies -2492.722337 Eh
Sum of electronic and thermal Enthalpies -2492.721393 Eh
Sum of electronic and thermal Free Energies -2492.813647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2260 -3.3185 -0.4552 4.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9334 -185.4680 -179.7110 12.9515 -10.1599 -0.9684

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