GENERAL INFO

Title: 000249047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14Cl2NO2P
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: -1778.80823750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7525 -0.2505 2.2774 3.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5359 -124.6064 -100.7846 7.8401 -3.8066 11.7005

JOB |

Energies

Energy Value Units
SCF Done: -1778.80820327 Eh
Zero-point correction 0.212031 Eh
Thermal correction to Energy 0.230529 Eh
Thermal correction to Enthalpy 0.231473 Eh
Thermal correction to Gibbs Free Energy 0.161279 Eh
Sum of electronic and zero-point Energies -1778.596173 Eh
Sum of electronic and thermal Energies -1778.577674 Eh
Sum of electronic and thermal Enthalpies -1778.576730 Eh
Sum of electronic and thermal Free Energies -1778.646924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8744 1.1499 1.7979 3.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2288 -129.7944 -96.1923 7.1735 -1.0721 -0.0065

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