GENERAL INFO

Title: 000054109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -1933.72628681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9293 1.6426 -1.8095 4.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4267 -129.7748 -135.3490 -1.2718 1.8248 15.5149

JOB |

Energies

Energy Value Units
SCF Done: -1933.72617075 Eh
Zero-point correction 0.301567 Eh
Thermal correction to Energy 0.321708 Eh
Thermal correction to Enthalpy 0.322652 Eh
Thermal correction to Gibbs Free Energy 0.250048 Eh
Sum of electronic and zero-point Energies -1933.424603 Eh
Sum of electronic and thermal Energies -1933.404463 Eh
Sum of electronic and thermal Enthalpies -1933.403519 Eh
Sum of electronic and thermal Free Energies -1933.476123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4291 1.3380 -0.0905 4.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8075 -148.0470 -116.9299 4.2425 -0.2442 -1.7918

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