GENERAL INFO

Title: 000054111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -1894.47778794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1048 -2.1201 1.8578 4.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8632 -130.3056 -123.7659 2.5320 -2.9862 13.8062

JOB |

Energies

Energy Value Units
SCF Done: -1894.47779550 Eh
Zero-point correction 0.272835 Eh
Thermal correction to Energy 0.291896 Eh
Thermal correction to Enthalpy 0.292840 Eh
Thermal correction to Gibbs Free Energy 0.222171 Eh
Sum of electronic and zero-point Energies -1894.204961 Eh
Sum of electronic and thermal Energies -1894.185900 Eh
Sum of electronic and thermal Enthalpies -1894.184956 Eh
Sum of electronic and thermal Free Energies -1894.255625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7688 1.3901 -0.3476 4.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7990 -141.2422 -112.8597 4.7788 0.3565 0.9577

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