GENERAL INFO

Title: 000184122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1930.14911629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4970 -1.7007 4.2581 4.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3353 -108.9813 -134.5803 -10.4093 0.4788 2.4755

JOB |

Energies

Energy Value Units
SCF Done: -1930.14896253 Eh
Zero-point correction 0.229149 Eh
Thermal correction to Energy 0.248130 Eh
Thermal correction to Enthalpy 0.249075 Eh
Thermal correction to Gibbs Free Energy 0.179350 Eh
Sum of electronic and zero-point Energies -1929.919813 Eh
Sum of electronic and thermal Energies -1929.900832 Eh
Sum of electronic and thermal Enthalpies -1929.899888 Eh
Sum of electronic and thermal Free Energies -1929.969613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9315 -0.2950 3.8190 4.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4466 -111.6749 -132.1114 -11.1375 0.7729 4.5285

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