GENERAL INFO

Title: 000096688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -1911.69756501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0672 -0.8158 2.7665 3.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9311 -117.2074 -120.3936 4.3822 8.5609 2.5288

JOB |

Energies

Energy Value Units
SCF Done: -1911.69779556 Eh
Zero-point correction 0.280216 Eh
Thermal correction to Energy 0.302056 Eh
Thermal correction to Enthalpy 0.303001 Eh
Thermal correction to Gibbs Free Energy 0.224298 Eh
Sum of electronic and zero-point Energies -1911.417580 Eh
Sum of electronic and thermal Energies -1911.395739 Eh
Sum of electronic and thermal Enthalpies -1911.394795 Eh
Sum of electronic and thermal Free Energies -1911.473498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3657 -1.2807 -2.7729 3.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2450 -123.6813 -119.9523 -9.4398 8.4250 1.2290

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