GENERAL INFO

Title: 000251680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O3
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: -1142.61664416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7226 0.1955 0.0013 0.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3428 -117.9603 -93.6510 -0.2875 -0.0037 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -1142.61665819 Eh
Zero-point correction 0.170924 Eh
Thermal correction to Energy 0.184747 Eh
Thermal correction to Enthalpy 0.185691 Eh
Thermal correction to Gibbs Free Energy 0.129423 Eh
Sum of electronic and zero-point Energies -1142.445734 Eh
Sum of electronic and thermal Energies -1142.431911 Eh
Sum of electronic and thermal Enthalpies -1142.430967 Eh
Sum of electronic and thermal Free Energies -1142.487235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7485 0.0014 -0.0014 0.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3847 -115.2248 -93.6514 -10.4373 0.0005 -0.0081

Report data Creative Commons License
This HTML file Creative Commons License