GENERAL INFO

Title: 000057751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35785
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: -1154.27766314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0771 -2.5735 0.5880 5.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1062 -153.7197 -161.2057 2.3289 4.8705 -1.3917

JOB |

Energies

Energy Value Units
SCF Done: -1154.27769931 Eh
Zero-point correction 0.518663 Eh
Thermal correction to Energy 0.547761 Eh
Thermal correction to Enthalpy 0.548705 Eh
Thermal correction to Gibbs Free Energy 0.453258 Eh
Sum of electronic and zero-point Energies -1153.759037 Eh
Sum of electronic and thermal Energies -1153.729939 Eh
Sum of electronic and thermal Enthalpies -1153.728994 Eh
Sum of electronic and thermal Free Energies -1153.824441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9864 -2.7576 -0.5278 5.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5570 -153.2432 -161.2856 -3.8055 3.0366 1.4351

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