GENERAL INFO

Title: 000206784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23ClN2O
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: -1419.33486722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2344 1.5176 -0.3765 3.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0298 -147.1279 -140.7890 -19.2807 -1.3431 1.7838

JOB |

Energies

Energy Value Units
SCF Done: -1419.33483255 Eh
Zero-point correction 0.385962 Eh
Thermal correction to Energy 0.408570 Eh
Thermal correction to Enthalpy 0.409514 Eh
Thermal correction to Gibbs Free Energy 0.331929 Eh
Sum of electronic and zero-point Energies -1418.948871 Eh
Sum of electronic and thermal Energies -1418.926262 Eh
Sum of electronic and thermal Enthalpies -1418.925318 Eh
Sum of electronic and thermal Free Energies -1419.002903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9298 2.0543 0.3259 3.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5301 -140.9282 -140.6459 16.6558 -2.2441 -1.6053

Report data Creative Commons License
This HTML file Creative Commons License