GENERAL INFO

Title: 000184947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Cl 2 N 2 O 1
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: -1724.10361688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3512 -3.5683 0.7146 3.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4880 -154.4869 -133.9148 -7.6327 3.1095 -0.4396

JOB |

Energies

Energy Value Units
SCF Done: -1724.10359498 Eh
Zero-point correction 0.304929 Eh
Thermal correction to Energy 0.326004 Eh
Thermal correction to Enthalpy 0.326948 Eh
Thermal correction to Gibbs Free Energy 0.253072 Eh
Sum of electronic and zero-point Energies -1723.798666 Eh
Sum of electronic and thermal Energies -1723.777591 Eh
Sum of electronic and thermal Enthalpies -1723.776647 Eh
Sum of electronic and thermal Free Energies -1723.850523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4197 -3.5717 -0.5388 3.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2207 -155.7838 -134.3708 8.4008 3.3116 0.1967

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