GENERAL INFO

Title: 000228955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27Cl6NO2
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: -3780.11432358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7563 -1.4255 0.7539 1.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.5272 -225.8554 -223.4909 -5.2720 -10.9590 -3.8857

JOB |

Energies

Energy Value Units
SCF Done: -3780.11417366 Eh
Zero-point correction 0.440706 Eh
Thermal correction to Energy 0.473433 Eh
Thermal correction to Enthalpy 0.474377 Eh
Thermal correction to Gibbs Free Energy 0.371770 Eh
Sum of electronic and zero-point Energies -3779.673467 Eh
Sum of electronic and thermal Energies -3779.640741 Eh
Sum of electronic and thermal Enthalpies -3779.639797 Eh
Sum of electronic and thermal Free Energies -3779.742403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8437 1.3619 -0.7790 1.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6000 -225.8609 -222.9830 5.9921 10.2943 -4.7853

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