GENERAL INFO

Title: 000222632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23Cl3O3
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: -2380.15449725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0369 0.8417 2.2164 4.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0340 -178.8485 -175.1314 -4.0254 4.6246 2.3550

JOB |

Energies

Energy Value Units
SCF Done: -2380.15444708 Eh
Zero-point correction 0.382961 Eh
Thermal correction to Energy 0.409839 Eh
Thermal correction to Enthalpy 0.410783 Eh
Thermal correction to Gibbs Free Energy 0.321546 Eh
Sum of electronic and zero-point Energies -2379.771486 Eh
Sum of electronic and thermal Energies -2379.744608 Eh
Sum of electronic and thermal Enthalpies -2379.743664 Eh
Sum of electronic and thermal Free Energies -2379.832902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1431 -1.6960 1.3687 4.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4973 -176.3298 -174.9957 -4.6794 -5.2612 -2.4705

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