GENERAL INFO

Title: 000090825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 Cl 1 N 2 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: -1574.13021593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0594 -0.2571 -0.9746 2.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8341 -159.7893 -165.6055 -29.5680 -9.2340 0.0461

JOB |

Energies

Energy Value Units
SCF Done: -1574.13016032 Eh
Zero-point correction 0.466689 Eh
Thermal correction to Energy 0.492973 Eh
Thermal correction to Enthalpy 0.493917 Eh
Thermal correction to Gibbs Free Energy 0.405421 Eh
Sum of electronic and zero-point Energies -1573.663471 Eh
Sum of electronic and thermal Energies -1573.637188 Eh
Sum of electronic and thermal Enthalpies -1573.636244 Eh
Sum of electronic and thermal Free Energies -1573.724740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0874 0.3986 -0.8597 2.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3481 -158.1291 -165.1829 -29.3043 1.8621 0.4317

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