GENERAL INFO

Title: 000287297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18Cl2N2O2
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: -1951.47475876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4891 -8.2145 2.3198 9.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5900 -184.1819 -171.5298 36.7685 -14.6333 -0.7705

JOB |

Energies

Energy Value Units
SCF Done: -1951.47465166 Eh
Zero-point correction 0.336503 Eh
Thermal correction to Energy 0.360482 Eh
Thermal correction to Enthalpy 0.361426 Eh
Thermal correction to Gibbs Free Energy 0.278013 Eh
Sum of electronic and zero-point Energies -1951.138149 Eh
Sum of electronic and thermal Energies -1951.114169 Eh
Sum of electronic and thermal Enthalpies -1951.113225 Eh
Sum of electronic and thermal Free Energies -1951.196638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5173 -7.6078 3.8420 9.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6615 -183.4040 -171.7437 38.6624 -24.6096 1.7112

Report data Creative Commons License
This HTML file Creative Commons License