GENERAL INFO

Title: 000172466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 N 2 O 2
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: -1494.43580468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3024 1.0879 2.0926 2.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5398 -151.3794 -157.3589 0.1180 9.0564 -6.1121

JOB |

Energies

Energy Value Units
SCF Done: -1494.43584459 Eh
Zero-point correction 0.391606 Eh
Thermal correction to Energy 0.412745 Eh
Thermal correction to Enthalpy 0.413689 Eh
Thermal correction to Gibbs Free Energy 0.340422 Eh
Sum of electronic and zero-point Energies -1494.044239 Eh
Sum of electronic and thermal Energies -1494.023099 Eh
Sum of electronic and thermal Enthalpies -1494.022155 Eh
Sum of electronic and thermal Free Energies -1494.095423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5183 -1.1861 1.8819 2.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4594 -152.1818 -154.8320 2.3100 -9.8666 4.7513

Report data Creative Commons License
This HTML file Creative Commons License