GENERAL INFO

Title: 000156738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -2184.10159858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3733 -0.6501 -3.7902 4.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8661 -151.9958 -163.7468 0.0393 -6.7914 4.0081

JOB |

Energies

Energy Value Units
SCF Done: -2184.10169400 Eh
Zero-point correction 0.343847 Eh
Thermal correction to Energy 0.370521 Eh
Thermal correction to Enthalpy 0.371466 Eh
Thermal correction to Gibbs Free Energy 0.282750 Eh
Sum of electronic and zero-point Energies -2183.757847 Eh
Sum of electronic and thermal Energies -2183.731173 Eh
Sum of electronic and thermal Enthalpies -2183.730228 Eh
Sum of electronic and thermal Free Energies -2183.818944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3179 -2.6617 3.4051 4.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6291 -154.1837 -161.1845 0.5077 -2.4676 7.3175

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