GENERAL INFO

Title: 000289240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23Cl2N3O2
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: -2009.15740482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4963 4.5852 2.0450 5.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2576 -177.5180 -177.2910 -21.2472 2.4230 -1.6491

JOB |

Energies

Energy Value Units
SCF Done: -2009.15748002 Eh
Zero-point correction 0.395611 Eh
Thermal correction to Energy 0.421114 Eh
Thermal correction to Enthalpy 0.422059 Eh
Thermal correction to Gibbs Free Energy 0.340411 Eh
Sum of electronic and zero-point Energies -2008.761869 Eh
Sum of electronic and thermal Energies -2008.736366 Eh
Sum of electronic and thermal Enthalpies -2008.735421 Eh
Sum of electronic and thermal Free Energies -2008.817069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6300 4.8514 0.9965 5.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5181 -176.6755 -177.4893 -18.4761 3.3102 0.6894

Report data Creative Commons License
This HTML file Creative Commons License