GENERAL INFO

Title: 000197092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 Cl 2 N 3 O 4 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: -2196.77020813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4397 -2.8636 0.5253 2.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6158 -169.8314 -168.9177 0.0874 1.5630 2.6182

JOB |

Energies

Energy Value Units
SCF Done: -2196.77006314 Eh
Zero-point correction 0.366473 Eh
Thermal correction to Energy 0.394929 Eh
Thermal correction to Enthalpy 0.395873 Eh
Thermal correction to Gibbs Free Energy 0.298548 Eh
Sum of electronic and zero-point Energies -2196.403590 Eh
Sum of electronic and thermal Energies -2196.375134 Eh
Sum of electronic and thermal Enthalpies -2196.374190 Eh
Sum of electronic and thermal Free Energies -2196.471515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0337 -2.9438 -0.0818 2.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0871 -168.2493 -168.1882 -9.5342 -0.1149 -2.5556

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