GENERAL INFO

Title: 000228952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21Cl6NO2
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: -3662.36439750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4468 1.1653 0.1948 1.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5960 -199.4129 -217.2993 6.1369 1.0127 3.1673

JOB |

Energies

Energy Value Units
SCF Done: -3662.36434262 Eh
Zero-point correction 0.356302 Eh
Thermal correction to Energy 0.386259 Eh
Thermal correction to Enthalpy 0.387203 Eh
Thermal correction to Gibbs Free Energy 0.289111 Eh
Sum of electronic and zero-point Energies -3662.008041 Eh
Sum of electronic and thermal Energies -3661.978083 Eh
Sum of electronic and thermal Enthalpies -3661.977139 Eh
Sum of electronic and thermal Free Energies -3662.075231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4752 -0.0320 1.1461 1.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2738 -217.8273 -198.0047 -0.0573 5.1678 -0.5387

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