GENERAL INFO

Title: 000042514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 3
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: -1399.43064369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6141 -2.6460 -1.4230 5.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2942 -152.3973 -143.7458 12.0933 -2.7296 -3.4346

JOB |

Energies

Energy Value Units
SCF Done: -1399.43063727 Eh
Zero-point correction 0.395470 Eh
Thermal correction to Energy 0.418942 Eh
Thermal correction to Enthalpy 0.419886 Eh
Thermal correction to Gibbs Free Energy 0.340229 Eh
Sum of electronic and zero-point Energies -1399.035167 Eh
Sum of electronic and thermal Energies -1399.011695 Eh
Sum of electronic and thermal Enthalpies -1399.010751 Eh
Sum of electronic and thermal Free Energies -1399.090408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2500 1.0441 1.2865 5.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7553 -143.9277 -143.8129 -11.4098 1.9686 -3.4563

Report data Creative Commons License
This HTML file Creative Commons License