GENERAL INFO

Title: 000045517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1440.35346689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5788 1.8688 0.2825 1.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4734 -137.9637 -146.4847 6.1885 -1.6800 0.7057

JOB |

Energies

Energy Value Units
SCF Done: -1440.35337749 Eh
Zero-point correction 0.393497 Eh
Thermal correction to Energy 0.417374 Eh
Thermal correction to Enthalpy 0.418318 Eh
Thermal correction to Gibbs Free Energy 0.337178 Eh
Sum of electronic and zero-point Energies -1439.959880 Eh
Sum of electronic and thermal Energies -1439.936004 Eh
Sum of electronic and thermal Enthalpies -1439.935060 Eh
Sum of electronic and thermal Free Energies -1440.016199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6292 1.8479 0.3113 1.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1396 -137.9829 -146.5007 6.1758 -1.5477 0.8645

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