GENERAL INFO

Title: 000264114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H5Cl9O3
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: -4786.73669797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6229 -1.8123 -0.6254 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7711 -206.9309 -185.5581 3.3525 4.1080 4.7058

JOB |

Energies

Energy Value Units
SCF Done: -4786.73674206 Eh
Zero-point correction 0.140867 Eh
Thermal correction to Energy 0.164912 Eh
Thermal correction to Enthalpy 0.165856 Eh
Thermal correction to Gibbs Free Energy 0.086503 Eh
Sum of electronic and zero-point Energies -4786.595875 Eh
Sum of electronic and thermal Energies -4786.571830 Eh
Sum of electronic and thermal Enthalpies -4786.570886 Eh
Sum of electronic and thermal Free Energies -4786.650239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5704 -0.1232 1.9574 2.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4196 -193.5658 -198.6635 1.8195 3.7522 12.2677

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