GENERAL INFO

Title: 000100586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Cl 2 N 1 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: -2160.86931381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5418 -2.0965 1.3430 2.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2761 -162.6900 -165.1096 0.1861 8.2464 4.7041

JOB |

Energies

Energy Value Units
SCF Done: -2160.86913463 Eh
Zero-point correction 0.310448 Eh
Thermal correction to Energy 0.334430 Eh
Thermal correction to Enthalpy 0.335374 Eh
Thermal correction to Gibbs Free Energy 0.249597 Eh
Sum of electronic and zero-point Energies -2160.558686 Eh
Sum of electronic and thermal Energies -2160.534705 Eh
Sum of electronic and thermal Enthalpies -2160.533760 Eh
Sum of electronic and thermal Free Energies -2160.619537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2851 2.0766 0.7250 2.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7824 -156.2473 -160.0109 8.2537 -4.1900 -10.8960

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