GENERAL INFO

Title: 000157861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1609.99768991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0066 0.4547 -0.1940 6.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2727 -169.9299 -155.3813 0.0108 0.3780 4.2028

JOB |

Energies

Energy Value Units
SCF Done: -1609.99761526 Eh
Zero-point correction 0.441525 Eh
Thermal correction to Energy 0.469491 Eh
Thermal correction to Enthalpy 0.470435 Eh
Thermal correction to Gibbs Free Energy 0.377429 Eh
Sum of electronic and zero-point Energies -1609.556090 Eh
Sum of electronic and thermal Energies -1609.528124 Eh
Sum of electronic and thermal Enthalpies -1609.527180 Eh
Sum of electronic and thermal Free Energies -1609.620186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9938 -0.4092 -0.4749 6.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2777 -164.5537 -160.7196 0.4843 -0.3941 -8.1845

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