GENERAL INFO

Title: 000054407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 N 2 O 3
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: -1608.87505910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1694 -0.5712 1.6795 2.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2916 -158.7054 -160.6738 4.1861 -21.1755 -6.6960

JOB |

Energies

Energy Value Units
SCF Done: -1608.87496543 Eh
Zero-point correction 0.417381 Eh
Thermal correction to Energy 0.444637 Eh
Thermal correction to Enthalpy 0.445582 Eh
Thermal correction to Gibbs Free Energy 0.358483 Eh
Sum of electronic and zero-point Energies -1608.457585 Eh
Sum of electronic and thermal Energies -1608.430328 Eh
Sum of electronic and thermal Enthalpies -1608.429384 Eh
Sum of electronic and thermal Free Energies -1608.516483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0513 0.9810 1.5647 2.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9274 -160.2523 -161.0940 9.0832 21.4484 2.3577

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