GENERAL INFO

Title: 000043984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 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: -1576.52299346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4198 -1.5440 -4.0856 4.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3635 -175.2818 -169.5526 11.5450 -13.2359 0.1357

JOB |

Energies

Energy Value Units
SCF Done: -1576.52285502 Eh
Zero-point correction 0.512612 Eh
Thermal correction to Energy 0.540405 Eh
Thermal correction to Enthalpy 0.541349 Eh
Thermal correction to Gibbs Free Energy 0.449395 Eh
Sum of electronic and zero-point Energies -1576.010243 Eh
Sum of electronic and thermal Energies -1575.982450 Eh
Sum of electronic and thermal Enthalpies -1575.981506 Eh
Sum of electronic and thermal Free Energies -1576.073460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6402 -2.3967 3.6195 4.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7567 -174.9911 -168.1046 -9.0983 -14.3761 -2.2514

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