GENERAL INFO

Title: 000220885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20Cl2N2O
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: -1915.58962685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4993 1.1910 1.0385 4.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4811 -160.0409 -163.9804 1.7123 1.9446 1.7021

JOB |

Energies

Energy Value Units
SCF Done: -1915.58959358 Eh
Zero-point correction 0.361382 Eh
Thermal correction to Energy 0.384234 Eh
Thermal correction to Enthalpy 0.385178 Eh
Thermal correction to Gibbs Free Energy 0.307116 Eh
Sum of electronic and zero-point Energies -1915.228211 Eh
Sum of electronic and thermal Energies -1915.205359 Eh
Sum of electronic and thermal Enthalpies -1915.204415 Eh
Sum of electronic and thermal Free Energies -1915.282478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4886 -1.0657 -1.2068 4.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7786 -160.0474 -164.1058 -1.1296 -2.0096 1.7075

Report data Creative Commons License
This HTML file Creative Commons License