GENERAL INFO

Title: 000020530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 Cl 2 N 2 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: -1872.45384850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6131 2.1794 0.7104 2.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4766 -113.5951 -116.3698 -6.6796 6.9104 0.1028

JOB |

Energies

Energy Value Units
SCF Done: -1872.45386422 Eh
Zero-point correction 0.252767 Eh
Thermal correction to Energy 0.272807 Eh
Thermal correction to Enthalpy 0.273751 Eh
Thermal correction to Gibbs Free Energy 0.199637 Eh
Sum of electronic and zero-point Energies -1872.201097 Eh
Sum of electronic and thermal Energies -1872.181058 Eh
Sum of electronic and thermal Enthalpies -1872.180114 Eh
Sum of electronic and thermal Free Energies -1872.254227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3891 -1.7228 -1.5863 2.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6201 -111.5639 -115.5838 4.9810 -1.9520 0.6484

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