GENERAL INFO

Title: 000053878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 Cl 1 N 3 O 1
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: -1593.55121264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3891 0.8057 -1.7348 2.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0905 -170.4370 -167.5409 -0.6629 9.7585 1.1070

JOB |

Energies

Energy Value Units
SCF Done: -1593.55111418 Eh
Zero-point correction 0.505062 Eh
Thermal correction to Energy 0.534702 Eh
Thermal correction to Enthalpy 0.535646 Eh
Thermal correction to Gibbs Free Energy 0.440117 Eh
Sum of electronic and zero-point Energies -1593.046052 Eh
Sum of electronic and thermal Energies -1593.016412 Eh
Sum of electronic and thermal Enthalpies -1593.015468 Eh
Sum of electronic and thermal Free Energies -1593.110997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9417 -0.8564 -1.9911 2.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4866 -168.3293 -170.1635 3.0921 -8.4317 -3.9157

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