GENERAL INFO

Title: 000239047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19Cl2NO
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: -1555.84652376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0619 -1.0945 0.9140 1.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5151 -132.3781 -117.0163 5.3032 -4.9046 6.5257

JOB |

Energies

Energy Value Units
SCF Done: -1555.84650568 Eh
Zero-point correction 0.295679 Eh
Thermal correction to Energy 0.314646 Eh
Thermal correction to Enthalpy 0.315590 Eh
Thermal correction to Gibbs Free Energy 0.246279 Eh
Sum of electronic and zero-point Energies -1555.550827 Eh
Sum of electronic and thermal Energies -1555.531860 Eh
Sum of electronic and thermal Enthalpies -1555.530916 Eh
Sum of electronic and thermal Free Energies -1555.600226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1478 1.1865 0.6602 1.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9945 -135.0787 -115.2531 5.0093 3.6568 -3.4058

Report data Creative Commons License
This HTML file Creative Commons License