GENERAL INFO

Title: 000016538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12354
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: -1440.35309948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4358 1.7011 0.5099 3.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0154 -131.4677 -155.1922 9.7356 1.6452 -1.5119

JOB |

Energies

Energy Value Units
SCF Done: -1440.35308373 Eh
Zero-point correction 0.393472 Eh
Thermal correction to Energy 0.417388 Eh
Thermal correction to Enthalpy 0.418332 Eh
Thermal correction to Gibbs Free Energy 0.337230 Eh
Sum of electronic and zero-point Energies -1439.959611 Eh
Sum of electronic and thermal Energies -1439.935696 Eh
Sum of electronic and thermal Enthalpies -1439.934752 Eh
Sum of electronic and thermal Free Energies -1440.015854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4489 1.6664 0.5340 3.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1866 -131.1296 -155.2433 8.8109 1.6727 -1.2357

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