GENERAL INFO

Title: 000284689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15Cl2N2O3P
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: -1909.30157039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5750 0.9998 3.6338 4.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4071 -125.5574 -115.8173 0.2275 -11.8313 -15.4841

JOB |

Energies

Energy Value Units
SCF Done: -1909.30153906 Eh
Zero-point correction 0.233937 Eh
Thermal correction to Energy 0.254509 Eh
Thermal correction to Enthalpy 0.255453 Eh
Thermal correction to Gibbs Free Energy 0.179996 Eh
Sum of electronic and zero-point Energies -1909.067602 Eh
Sum of electronic and thermal Energies -1909.047030 Eh
Sum of electronic and thermal Enthalpies -1909.046086 Eh
Sum of electronic and thermal Free Energies -1909.121543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7099 2.9228 -0.8959 4.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4180 -135.2769 -111.0433 4.0338 -8.1484 -13.8276

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