GENERAL INFO

Title: 000241701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Cl2N2O
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: -1839.46887103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7613 -1.0328 1.4776 5.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7851 -165.4237 -155.8440 18.5358 -10.4955 0.5174

JOB |

Energies

Energy Value Units
SCF Done: -1839.46892329 Eh
Zero-point correction 0.346303 Eh
Thermal correction to Energy 0.370173 Eh
Thermal correction to Enthalpy 0.371118 Eh
Thermal correction to Gibbs Free Energy 0.288106 Eh
Sum of electronic and zero-point Energies -1839.122621 Eh
Sum of electronic and thermal Energies -1839.098750 Eh
Sum of electronic and thermal Enthalpies -1839.097806 Eh
Sum of electronic and thermal Free Energies -1839.180818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7297 1.2514 1.4044 5.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7592 -165.2537 -156.4868 20.8931 9.4374 0.5039

Report data Creative Commons License
This HTML file Creative Commons License