GENERAL INFO

Title: 000240947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18Cl2N2O2
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: -1913.41822109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8167 2.2692 3.1172 5.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1021 -152.5639 -152.9897 -3.8822 7.7485 3.4557

JOB |

Energies

Energy Value Units
SCF Done: -1913.41812692 Eh
Zero-point correction 0.326948 Eh
Thermal correction to Energy 0.349965 Eh
Thermal correction to Enthalpy 0.350909 Eh
Thermal correction to Gibbs Free Energy 0.273102 Eh
Sum of electronic and zero-point Energies -1913.091179 Eh
Sum of electronic and thermal Energies -1913.068162 Eh
Sum of electronic and thermal Enthalpies -1913.067218 Eh
Sum of electronic and thermal Free Energies -1913.145025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8338 -2.7694 -2.6559 5.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6188 -150.9727 -154.3115 0.6558 -9.4749 2.9595

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