GENERAL INFO

Title: 000212225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2N2O2
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: -1644.60527842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9959 5.5227 3.3958 6.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1196 -126.0961 -119.8112 15.6915 -2.8179 1.1917

JOB |

Energies

Energy Value Units
SCF Done: -1644.60530769 Eh
Zero-point correction 0.239114 Eh
Thermal correction to Energy 0.259051 Eh
Thermal correction to Enthalpy 0.259995 Eh
Thermal correction to Gibbs Free Energy 0.187497 Eh
Sum of electronic and zero-point Energies -1644.366194 Eh
Sum of electronic and thermal Energies -1644.346257 Eh
Sum of electronic and thermal Enthalpies -1644.345313 Eh
Sum of electronic and thermal Free Energies -1644.417810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1686 5.3014 3.6814 6.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6341 -128.0040 -120.3246 16.7552 -1.0672 -0.1024

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