GENERAL INFO

Title: 000241644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20Cl2N2O2
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: -1648.26198958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 -0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8865 -128.8050 -118.6483 -28.8601 7.3801 0.6178

JOB |

Energies

Energy Value Units
SCF Done: -1648.26197860 Eh
Zero-point correction 0.312954 Eh
Thermal correction to Energy 0.333158 Eh
Thermal correction to Enthalpy 0.334102 Eh
Thermal correction to Gibbs Free Energy 0.258950 Eh
Sum of electronic and zero-point Energies -1647.949025 Eh
Sum of electronic and thermal Energies -1647.928820 Eh
Sum of electronic and thermal Enthalpies -1647.927876 Eh
Sum of electronic and thermal Free Energies -1648.003028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1128 -129.7535 -118.4738 30.0624 -5.7124 0.0948

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