GENERAL INFO

Title: 000270846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7Cl2O3P
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: -1642.91036093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2937 -0.0004 -5.7332 7.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3045 -83.1222 -85.9897 0.0003 -0.1710 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1642.91030323 Eh
Zero-point correction 0.113995 Eh
Thermal correction to Energy 0.125506 Eh
Thermal correction to Enthalpy 0.126450 Eh
Thermal correction to Gibbs Free Energy 0.073823 Eh
Sum of electronic and zero-point Energies -1642.796309 Eh
Sum of electronic and thermal Energies -1642.784797 Eh
Sum of electronic and thermal Enthalpies -1642.783853 Eh
Sum of electronic and thermal Free Energies -1642.836480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7598 0.0001 -6.1842 7.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7889 -83.1234 -86.4982 -0.0002 3.9796 0.0003

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