GENERAL INFO

Title: 000041834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 2 N 2 O 2
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: -1724.33900177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2412 1.1834 0.6116 1.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8065 -111.6355 -148.7593 -9.3090 6.1540 -10.7082

JOB |

Energies

Energy Value Units
SCF Done: -1724.33907447 Eh
Zero-point correction 0.321707 Eh
Thermal correction to Energy 0.344194 Eh
Thermal correction to Enthalpy 0.345138 Eh
Thermal correction to Gibbs Free Energy 0.265255 Eh
Sum of electronic and zero-point Energies -1724.017368 Eh
Sum of electronic and thermal Energies -1723.994880 Eh
Sum of electronic and thermal Enthalpies -1723.993936 Eh
Sum of electronic and thermal Free Energies -1724.073820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0901 1.2717 -0.4539 1.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9537 -112.9525 -144.8913 -0.5850 3.7706 15.7819

Report data Creative Commons License
This HTML file Creative Commons License