GENERAL INFO

Title: 000029276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1421.72144746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2792 -3.9607 -0.6554 4.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9441 -147.9150 -151.7994 -2.2134 -0.9418 1.6493

JOB |

Energies

Energy Value Units
SCF Done: -1421.72150195 Eh
Zero-point correction 0.429565 Eh
Thermal correction to Energy 0.453333 Eh
Thermal correction to Enthalpy 0.454277 Eh
Thermal correction to Gibbs Free Energy 0.376538 Eh
Sum of electronic and zero-point Energies -1421.291936 Eh
Sum of electronic and thermal Energies -1421.268169 Eh
Sum of electronic and thermal Enthalpies -1421.267225 Eh
Sum of electronic and thermal Free Energies -1421.344964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3370 -3.8829 1.0029 4.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5484 -147.8895 -151.7569 1.9015 -0.3264 -1.5273

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