GENERAL INFO

Title: 000101742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82550
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: -1588.99960782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1928 -7.8344 -1.0542 7.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6880 -170.5378 -171.8292 -1.6718 5.4875 -5.2994

JOB |

Energies

Energy Value Units
SCF Done: -1588.99956092 Eh
Zero-point correction 0.431929 Eh
Thermal correction to Energy 0.459022 Eh
Thermal correction to Enthalpy 0.459966 Eh
Thermal correction to Gibbs Free Energy 0.372679 Eh
Sum of electronic and zero-point Energies -1588.567632 Eh
Sum of electronic and thermal Energies -1588.540539 Eh
Sum of electronic and thermal Enthalpies -1588.539595 Eh
Sum of electronic and thermal Free Energies -1588.626882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6761 5.6154 0.4007 7.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9486 -152.9694 -168.8528 15.0557 -8.2610 -3.9234

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