GENERAL INFO

Title: 000250263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19Cl2NO4
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: -1743.23613275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2869 -2.6270 0.5257 2.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1699 -112.3768 -134.3957 -2.3631 -1.2641 10.8463

JOB |

Energies

Energy Value Units
SCF Done: -1743.23611758 Eh
Zero-point correction 0.300900 Eh
Thermal correction to Energy 0.323588 Eh
Thermal correction to Enthalpy 0.324532 Eh
Thermal correction to Gibbs Free Energy 0.244878 Eh
Sum of electronic and zero-point Energies -1742.935218 Eh
Sum of electronic and thermal Energies -1742.912530 Eh
Sum of electronic and thermal Enthalpies -1742.911585 Eh
Sum of electronic and thermal Free Energies -1742.991239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3363 2.6546 -0.0538 2.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5992 -120.2737 -127.3460 -0.0047 0.9916 -15.5351

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