GENERAL INFO

Title: 000225718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20Cl2N2O3
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: -1837.49378091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6413 0.4958 -1.6608 4.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2960 -144.9687 -150.2723 3.8262 2.0516 16.3060

JOB |

Energies

Energy Value Units
SCF Done: -1837.49374660 Eh
Zero-point correction 0.328447 Eh
Thermal correction to Energy 0.353411 Eh
Thermal correction to Enthalpy 0.354355 Eh
Thermal correction to Gibbs Free Energy 0.268583 Eh
Sum of electronic and zero-point Energies -1837.165300 Eh
Sum of electronic and thermal Energies -1837.140335 Eh
Sum of electronic and thermal Enthalpies -1837.139391 Eh
Sum of electronic and thermal Free Energies -1837.225164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5555 1.5529 -1.0994 4.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5215 -161.1583 -134.1587 -0.5470 2.9445 10.0969

Report data Creative Commons License
This HTML file Creative Commons License