GENERAL INFO

Title: 000270844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13Cl4O3P
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: -2680.63778283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9783 3.8043 -1.9700 5.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3369 -120.5623 -134.1190 -3.7356 -19.0688 3.6418

JOB |

Energies

Energy Value Units
SCF Done: -2680.63785350 Eh
Zero-point correction 0.200923 Eh
Thermal correction to Energy 0.220365 Eh
Thermal correction to Enthalpy 0.221309 Eh
Thermal correction to Gibbs Free Energy 0.146957 Eh
Sum of electronic and zero-point Energies -2680.436930 Eh
Sum of electronic and thermal Energies -2680.417489 Eh
Sum of electronic and thermal Enthalpies -2680.416545 Eh
Sum of electronic and thermal Free Energies -2680.490897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1392 -2.9604 2.9327 5.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8006 -117.8706 -132.0671 10.9032 17.5960 0.7222

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