GENERAL INFO

Title: 000037815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1457.38093590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0246 0.0144 0.2236 4.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5285 -144.6988 -160.1274 -15.6836 -5.8747 7.3585

JOB |

Energies

Energy Value Units
SCF Done: -1457.38093889 Eh
Zero-point correction 0.391791 Eh
Thermal correction to Energy 0.414726 Eh
Thermal correction to Enthalpy 0.415671 Eh
Thermal correction to Gibbs Free Energy 0.337921 Eh
Sum of electronic and zero-point Energies -1456.989148 Eh
Sum of electronic and thermal Energies -1456.966213 Eh
Sum of electronic and thermal Enthalpies -1456.965268 Eh
Sum of electronic and thermal Free Energies -1457.043018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0214 0.1054 0.2569 4.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4456 -145.5286 -160.0981 -15.0208 -6.2479 7.2910

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