GENERAL INFO

Title: 000056090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 3 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: -1589.01524546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5472 -0.4629 -1.0067 1.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0952 -170.0888 -163.7986 -16.2842 -9.7407 -0.7715

JOB |

Energies

Energy Value Units
SCF Done: -1589.01526512 Eh
Zero-point correction 0.436724 Eh
Thermal correction to Energy 0.461495 Eh
Thermal correction to Enthalpy 0.462439 Eh
Thermal correction to Gibbs Free Energy 0.378812 Eh
Sum of electronic and zero-point Energies -1588.578541 Eh
Sum of electronic and thermal Energies -1588.553770 Eh
Sum of electronic and thermal Enthalpies -1588.552826 Eh
Sum of electronic and thermal Free Energies -1588.636453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5727 0.6809 -0.8273 1.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8689 -168.7355 -163.6938 -18.6106 4.5410 -1.4394

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