GENERAL INFO

Title: 000208657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Cl 1 N 1 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: -1478.41059385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0496 -0.3324 0.3464 4.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6749 -143.0382 -144.9129 2.5279 8.2540 0.9797

JOB |

Energies

Energy Value Units
SCF Done: -1478.41064763 Eh
Zero-point correction 0.398705 Eh
Thermal correction to Energy 0.423417 Eh
Thermal correction to Enthalpy 0.424361 Eh
Thermal correction to Gibbs Free Energy 0.338198 Eh
Sum of electronic and zero-point Energies -1478.011942 Eh
Sum of electronic and thermal Energies -1477.987231 Eh
Sum of electronic and thermal Enthalpies -1477.986286 Eh
Sum of electronic and thermal Free Energies -1478.072450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4820 1.3157 -1.6643 4.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5438 -149.0401 -142.0661 10.8260 -2.3253 -0.5968

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