GENERAL INFO

Title: 000276338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6Cl3O3P
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: -2102.28396124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0003 -0.0014 2.5006 5.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1911 -93.1565 -100.4465 0.0003 0.1202 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -2102.28389552 Eh
Zero-point correction 0.104139 Eh
Thermal correction to Energy 0.116805 Eh
Thermal correction to Enthalpy 0.117749 Eh
Thermal correction to Gibbs Free Energy 0.063494 Eh
Sum of electronic and zero-point Energies -2102.179757 Eh
Sum of electronic and thermal Energies -2102.167090 Eh
Sum of electronic and thermal Enthalpies -2102.166146 Eh
Sum of electronic and thermal Free Energies -2102.220402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8433 0.0002 2.7935 5.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4472 -93.1571 -100.6857 -0.0002 -2.3242 -0.0005

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