GENERAL INFO

Title: 000209931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 Cl 2 N 3 O 1 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: -1738.19230326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3817 3.5358 1.9005 4.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0304 -115.9388 -97.1698 -8.6636 -6.3850 -13.2723

JOB |

Energies

Energy Value Units
SCF Done: -1738.19235765 Eh
Zero-point correction 0.232706 Eh
Thermal correction to Energy 0.250744 Eh
Thermal correction to Enthalpy 0.251688 Eh
Thermal correction to Gibbs Free Energy 0.183729 Eh
Sum of electronic and zero-point Energies -1737.959651 Eh
Sum of electronic and thermal Energies -1737.941613 Eh
Sum of electronic and thermal Enthalpies -1737.940669 Eh
Sum of electronic and thermal Free Energies -1738.008629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0078 2.2900 -0.6938 4.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4558 -106.2759 -92.8834 -10.4275 -7.8769 -5.7544

Report data Creative Commons License
This HTML file Creative Commons License