GENERAL INFO

Title: 000226189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21Cl2NO
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: -1747.28656940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3331 -2.0236 0.9790 2.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2190 -149.8854 -143.4229 2.7499 -0.8961 0.3526

JOB |

Energies

Energy Value Units
SCF Done: -1747.28657895 Eh
Zero-point correction 0.344591 Eh
Thermal correction to Energy 0.366757 Eh
Thermal correction to Enthalpy 0.367701 Eh
Thermal correction to Gibbs Free Energy 0.289831 Eh
Sum of electronic and zero-point Energies -1746.941988 Eh
Sum of electronic and thermal Energies -1746.919822 Eh
Sum of electronic and thermal Enthalpies -1746.918878 Eh
Sum of electronic and thermal Free Energies -1746.996748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4123 -2.0463 0.8039 2.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9294 -148.5409 -143.4159 3.6061 -0.6077 -0.4566

Report data Creative Commons License
This HTML file Creative Commons License