GENERAL INFO

Title: 000156736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95390
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: -2184.10186243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0820 -0.6197 -2.8199 4.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9998 -154.0965 -154.8804 -1.1760 -7.4683 2.0535

JOB |

Energies

Energy Value Units
SCF Done: -2184.10183988 Eh
Zero-point correction 0.343622 Eh
Thermal correction to Energy 0.369742 Eh
Thermal correction to Enthalpy 0.370687 Eh
Thermal correction to Gibbs Free Energy 0.281708 Eh
Sum of electronic and zero-point Energies -2183.758217 Eh
Sum of electronic and thermal Energies -2183.732097 Eh
Sum of electronic and thermal Enthalpies -2183.731153 Eh
Sum of electronic and thermal Free Energies -2183.820132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6569 -3.2684 -2.5925 4.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7899 -156.8094 -152.5660 -0.0955 -0.9301 -6.1922

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