GENERAL INFO

Title: 000246169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14Cl2N2O2
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: -1492.46461191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 2.7072 -0.0002 2.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8447 -86.1736 -112.2487 0.0024 -10.0574 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1492.46459145 Eh
Zero-point correction 0.221642 Eh
Thermal correction to Energy 0.236318 Eh
Thermal correction to Enthalpy 0.237263 Eh
Thermal correction to Gibbs Free Energy 0.175964 Eh
Sum of electronic and zero-point Energies -1492.242949 Eh
Sum of electronic and thermal Energies -1492.228273 Eh
Sum of electronic and thermal Enthalpies -1492.227329 Eh
Sum of electronic and thermal Free Energies -1492.288627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 2.7071 -0.0029 2.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0312 -86.1885 -118.0647 -0.0128 -5.4854 -0.0339

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