GENERAL INFO

Title: 000247503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14Cl3O3P
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: -2221.27927208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6547 2.1618 3.3606 4.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8653 -114.8452 -120.6006 5.0663 -3.0768 -2.1601

JOB |

Energies

Energy Value Units
SCF Done: -2221.27923472 Eh
Zero-point correction 0.208792 Eh
Thermal correction to Energy 0.226782 Eh
Thermal correction to Enthalpy 0.227726 Eh
Thermal correction to Gibbs Free Energy 0.159214 Eh
Sum of electronic and zero-point Energies -2221.070442 Eh
Sum of electronic and thermal Energies -2221.052453 Eh
Sum of electronic and thermal Enthalpies -2221.051509 Eh
Sum of electronic and thermal Free Energies -2221.120021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4750 2.0983 3.4826 4.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6915 -110.7322 -117.5462 2.9909 0.2600 -0.1034

Report data Creative Commons License
This HTML file Creative Commons License