GENERAL INFO

Title: 000088525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 9 O 4 P 1
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: -5013.38931331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0113 3.9584 -0.8353 4.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0064 -184.1978 -191.0423 0.0032 -0.0094 3.2942

JOB |

Energies

Energy Value Units
SCF Done: -5013.38944751 Eh
Zero-point correction 0.126700 Eh
Thermal correction to Energy 0.152203 Eh
Thermal correction to Enthalpy 0.153147 Eh
Thermal correction to Gibbs Free Energy 0.062272 Eh
Sum of electronic and zero-point Energies -5013.262747 Eh
Sum of electronic and thermal Energies -5013.237245 Eh
Sum of electronic and thermal Enthalpies -5013.236300 Eh
Sum of electronic and thermal Free Energies -5013.327175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -3.0264 2.6874 4.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0037 -180.3496 -190.7136 0.0257 0.0053 -3.3011

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