GENERAL INFO

Title: 000162188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 O 1
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: -1380.09483725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8810 -1.9692 -1.3156 2.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8133 -155.3092 -141.2819 4.5984 -10.0084 -9.9367

JOB |

Energies

Energy Value Units
SCF Done: -1380.09478906 Eh
Zero-point correction 0.358746 Eh
Thermal correction to Energy 0.379593 Eh
Thermal correction to Enthalpy 0.380537 Eh
Thermal correction to Gibbs Free Energy 0.305475 Eh
Sum of electronic and zero-point Energies -1379.736043 Eh
Sum of electronic and thermal Energies -1379.715197 Eh
Sum of electronic and thermal Enthalpies -1379.714252 Eh
Sum of electronic and thermal Free Energies -1379.789314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0437 2.4532 0.6035 2.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4787 -158.0946 -137.1458 -6.7015 9.1236 -7.4552

Report data Creative Commons License
This HTML file Creative Commons License