GENERAL INFO

Title: 000286619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17Cl2N2O4P
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: -1985.67191065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8172 -0.5867 1.2324 1.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5388 -130.7481 -115.5461 -1.9495 18.5863 3.5144

JOB |

Energies

Energy Value Units
SCF Done: -1985.67186837 Eh
Zero-point correction 0.262052 Eh
Thermal correction to Energy 0.284070 Eh
Thermal correction to Enthalpy 0.285014 Eh
Thermal correction to Gibbs Free Energy 0.206682 Eh
Sum of electronic and zero-point Energies -1985.409816 Eh
Sum of electronic and thermal Energies -1985.387798 Eh
Sum of electronic and thermal Enthalpies -1985.386854 Eh
Sum of electronic and thermal Free Energies -1985.465187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9407 0.7232 1.0595 1.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0623 -131.8129 -110.7476 -4.3983 -13.5089 -2.3590

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