GENERAL INFO

Title: 000208495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1154.24987947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4483 0.7511 0.1262 1.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5003 -156.7694 -156.8225 1.5737 0.9398 -2.2016

JOB |

Energies

Energy Value Units
SCF Done: -1154.24976974 Eh
Zero-point correction 0.517157 Eh
Thermal correction to Energy 0.546209 Eh
Thermal correction to Enthalpy 0.547153 Eh
Thermal correction to Gibbs Free Energy 0.450832 Eh
Sum of electronic and zero-point Energies -1153.732613 Eh
Sum of electronic and thermal Energies -1153.703561 Eh
Sum of electronic and thermal Enthalpies -1153.702616 Eh
Sum of electronic and thermal Free Energies -1153.798938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4146 -0.5817 -0.5828 1.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5089 -155.2009 -157.7815 -1.2960 -1.9596 -1.3628

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