GENERAL INFO

Title: 000296190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23Cl2N3O4
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: -2083.35030846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8827 2.4413 2.8185 4.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1853 -199.0959 -158.6857 -3.1116 4.6553 15.8000

JOB |

Energies

Energy Value Units
SCF Done: -2083.35025730 Eh
Zero-point correction 0.392050 Eh
Thermal correction to Energy 0.420361 Eh
Thermal correction to Enthalpy 0.421305 Eh
Thermal correction to Gibbs Free Energy 0.328911 Eh
Sum of electronic and zero-point Energies -2082.958207 Eh
Sum of electronic and thermal Energies -2082.929896 Eh
Sum of electronic and thermal Enthalpies -2082.928952 Eh
Sum of electronic and thermal Free Energies -2083.021346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9503 1.2943 3.4604 4.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2713 -204.9424 -152.8570 -4.7040 1.2642 -0.9100

Report data Creative Commons License
This HTML file Creative Commons License