GENERAL INFO

Title: 000258800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160780
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: -1648.28580702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6742 -0.4187 2.0129 2.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8876 -134.6128 -115.2048 3.9811 3.4814 6.3988

JOB |

Energies

Energy Value Units
SCF Done: -1648.28582522 Eh
Zero-point correction 0.314454 Eh
Thermal correction to Energy 0.333089 Eh
Thermal correction to Enthalpy 0.334034 Eh
Thermal correction to Gibbs Free Energy 0.263687 Eh
Sum of electronic and zero-point Energies -1647.971371 Eh
Sum of electronic and thermal Energies -1647.952736 Eh
Sum of electronic and thermal Enthalpies -1647.951792 Eh
Sum of electronic and thermal Free Energies -1648.022138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7148 0.1710 2.0349 2.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4749 -128.9449 -120.6739 4.8528 2.1363 11.2145

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