GENERAL INFO

Title: 000104336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 4 N 1 O 3
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: -2853.22695887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5583 1.9490 -0.7816 8.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8136 -196.5942 -177.9701 1.3658 -1.1291 -2.0320

JOB |

Energies

Energy Value Units
SCF Done: -2853.22688676 Eh
Zero-point correction 0.316505 Eh
Thermal correction to Energy 0.344622 Eh
Thermal correction to Enthalpy 0.345567 Eh
Thermal correction to Gibbs Free Energy 0.254088 Eh
Sum of electronic and zero-point Energies -2852.910381 Eh
Sum of electronic and thermal Energies -2852.882264 Eh
Sum of electronic and thermal Enthalpies -2852.881320 Eh
Sum of electronic and thermal Free Energies -2852.972799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4178 1.8731 -1.8215 8.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6729 -196.2126 -178.4802 3.1699 -2.7757 3.2568

Report data Creative Commons License
This HTML file Creative Commons License