GENERAL INFO

Title: 000224221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17Cl4N
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: -2703.89705437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5932 0.3756 2.4809 2.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0934 -197.0757 -170.4415 1.6598 -4.7352 -3.4762

JOB |

Energies

Energy Value Units
SCF Done: -2703.89702080 Eh
Zero-point correction 0.318754 Eh
Thermal correction to Energy 0.343009 Eh
Thermal correction to Enthalpy 0.343953 Eh
Thermal correction to Gibbs Free Energy 0.258288 Eh
Sum of electronic and zero-point Energies -2703.578266 Eh
Sum of electronic and thermal Energies -2703.554012 Eh
Sum of electronic and thermal Enthalpies -2703.553067 Eh
Sum of electronic and thermal Free Energies -2703.638733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5920 -0.4706 2.4649 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1627 -197.2458 -169.1964 1.0487 4.7940 2.3213

Report data Creative Commons License
This HTML file Creative Commons License