GENERAL INFO

Title: 000199281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 Cl 4 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: -2795.03985030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6541 0.2574 0.5810 2.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3667 -118.9667 -143.5465 -3.5983 -1.8483 -0.2500

JOB |

Energies

Energy Value Units
SCF Done: -2795.03983214 Eh
Zero-point correction 0.228204 Eh
Thermal correction to Energy 0.251138 Eh
Thermal correction to Enthalpy 0.252082 Eh
Thermal correction to Gibbs Free Energy 0.172472 Eh
Sum of electronic and zero-point Energies -2794.811629 Eh
Sum of electronic and thermal Energies -2794.788694 Eh
Sum of electronic and thermal Enthalpies -2794.787750 Eh
Sum of electronic and thermal Free Energies -2794.867360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6458 0.6636 -0.0102 2.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7080 -118.9866 -143.4083 -0.8911 -0.9944 -3.8829

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