GENERAL INFO

Title: 000063345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1688.49975214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0929 -0.2083 0.6768 0.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8708 -179.6558 -171.9174 -33.1556 27.9622 6.1392

JOB |

Energies

Energy Value Units
SCF Done: -1688.49950718 Eh
Zero-point correction 0.498921 Eh
Thermal correction to Energy 0.526630 Eh
Thermal correction to Enthalpy 0.527575 Eh
Thermal correction to Gibbs Free Energy 0.435864 Eh
Sum of electronic and zero-point Energies -1688.000586 Eh
Sum of electronic and thermal Energies -1687.972877 Eh
Sum of electronic and thermal Enthalpies -1687.971933 Eh
Sum of electronic and thermal Free Energies -1688.063643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0733 -0.3067 -0.6413 0.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9199 -175.9574 -170.7232 33.6223 23.7006 -3.4146

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