GENERAL INFO

Title: 000210938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24ClN3O2
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: -1549.76688549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8131 -1.9379 3.6230 4.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7476 -184.2392 -160.5647 13.2847 -7.8824 -3.9838

JOB |

Energies

Energy Value Units
SCF Done: -1549.76678892 Eh
Zero-point correction 0.405630 Eh
Thermal correction to Energy 0.429613 Eh
Thermal correction to Enthalpy 0.430557 Eh
Thermal correction to Gibbs Free Energy 0.349462 Eh
Sum of electronic and zero-point Energies -1549.361159 Eh
Sum of electronic and thermal Energies -1549.337176 Eh
Sum of electronic and thermal Enthalpies -1549.336232 Eh
Sum of electronic and thermal Free Energies -1549.417327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8217 2.0536 3.5520 4.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0434 -182.0450 -161.9831 16.2268 6.7885 5.1491

Report data Creative Commons License
This HTML file Creative Commons License