GENERAL INFO

Title: 000059441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1513.86036156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2103 -3.6629 -1.7331 4.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7831 -167.3263 -158.1565 -9.3274 10.5888 -1.4958

JOB |

Energies

Energy Value Units
SCF Done: -1513.86039947 Eh
Zero-point correction 0.428014 Eh
Thermal correction to Energy 0.454108 Eh
Thermal correction to Enthalpy 0.455053 Eh
Thermal correction to Gibbs Free Energy 0.368499 Eh
Sum of electronic and zero-point Energies -1513.432385 Eh
Sum of electronic and thermal Energies -1513.406291 Eh
Sum of electronic and thermal Enthalpies -1513.405347 Eh
Sum of electronic and thermal Free Energies -1513.491901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0787 1.8040 1.1844 4.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3606 -164.3795 -151.0774 -1.0385 -7.7923 -5.6815

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