GENERAL INFO

Title: 000294834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl4NO4
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: -2814.17223448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9386 -1.2960 -7.5226 7.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3090 -158.4340 -172.6659 3.1094 -7.0912 4.0232

JOB |

Energies

Energy Value Units
SCF Done: -2814.17221034 Eh
Zero-point correction 0.303271 Eh
Thermal correction to Energy 0.329630 Eh
Thermal correction to Enthalpy 0.330574 Eh
Thermal correction to Gibbs Free Energy 0.244785 Eh
Sum of electronic and zero-point Energies -2813.868939 Eh
Sum of electronic and thermal Energies -2813.842581 Eh
Sum of electronic and thermal Enthalpies -2813.841637 Eh
Sum of electronic and thermal Free Energies -2813.927425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5197 0.0677 7.5388 7.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4282 -161.8119 -167.3948 -6.3422 -2.7789 -4.8660

Report data Creative Commons License
This HTML file Creative Commons License