GENERAL INFO

Title: 000253879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClN2O2
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: -1033.09236915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0484 0.9729 0.5844 2.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9529 -79.1219 -91.6687 -6.3514 -4.0258 -2.0379

JOB |

Energies

Energy Value Units
SCF Done: -1033.09235140 Eh
Zero-point correction 0.230307 Eh
Thermal correction to Energy 0.245438 Eh
Thermal correction to Enthalpy 0.246382 Eh
Thermal correction to Gibbs Free Energy 0.186203 Eh
Sum of electronic and zero-point Energies -1032.862045 Eh
Sum of electronic and thermal Energies -1032.846913 Eh
Sum of electronic and thermal Enthalpies -1032.845969 Eh
Sum of electronic and thermal Free Energies -1032.906149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4442 -1.3419 1.2640 2.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5939 -82.7922 -94.2596 -8.2983 3.6248 3.3885

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