GENERAL INFO

Title: 000026410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 3 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: -1207.21971139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1473 0.2634 -4.8269 5.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5300 -155.2694 -167.6602 22.6708 -1.2859 11.1305

JOB |

Energies

Energy Value Units
SCF Done: -1207.21967853 Eh
Zero-point correction 0.494658 Eh
Thermal correction to Energy 0.521321 Eh
Thermal correction to Enthalpy 0.522265 Eh
Thermal correction to Gibbs Free Energy 0.433537 Eh
Sum of electronic and zero-point Energies -1206.725021 Eh
Sum of electronic and thermal Energies -1206.698358 Eh
Sum of electronic and thermal Enthalpies -1206.697414 Eh
Sum of electronic and thermal Free Energies -1206.786142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1326 -0.1131 4.8394 5.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1100 -155.1773 -167.9500 -22.7934 2.1657 11.2110

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