GENERAL INFO

Title: 000156723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 2 O 3 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: -2105.58938647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7779 -0.7777 3.7371 4.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0054 -143.8246 -149.5830 -0.0112 -5.7023 -4.7101

JOB |

Energies

Energy Value Units
SCF Done: -2105.58937245 Eh
Zero-point correction 0.290057 Eh
Thermal correction to Energy 0.313771 Eh
Thermal correction to Enthalpy 0.314715 Eh
Thermal correction to Gibbs Free Energy 0.232510 Eh
Sum of electronic and zero-point Energies -2105.299315 Eh
Sum of electronic and thermal Energies -2105.275601 Eh
Sum of electronic and thermal Enthalpies -2105.274657 Eh
Sum of electronic and thermal Free Energies -2105.356862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2700 0.9804 3.4081 4.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0149 -144.8163 -147.3663 0.3504 -0.6653 -6.7852

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