GENERAL INFO

Title: 000050375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 Cl 3 O 5 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: -2605.81156151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0536 -3.4028 -2.5207 4.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1670 -152.6061 -167.0028 -0.3950 5.1694 -10.9002

JOB |

Energies

Energy Value Units
SCF Done: -2605.81153221 Eh
Zero-point correction 0.357000 Eh
Thermal correction to Energy 0.387231 Eh
Thermal correction to Enthalpy 0.388175 Eh
Thermal correction to Gibbs Free Energy 0.290077 Eh
Sum of electronic and zero-point Energies -2605.454533 Eh
Sum of electronic and thermal Energies -2605.424301 Eh
Sum of electronic and thermal Enthalpies -2605.423357 Eh
Sum of electronic and thermal Free Energies -2605.521455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7201 -4.1726 -1.3379 4.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9892 -170.8535 -147.0398 -2.0353 4.0666 3.8320

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