GENERAL INFO

Title: 000058468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35379
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: -1154.28354750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2566 0.7103 -1.2456 1.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9079 -153.6215 -155.5466 6.3574 2.7582 -4.5221

JOB |

Energies

Energy Value Units
SCF Done: -1154.28331444 Eh
Zero-point correction 0.518710 Eh
Thermal correction to Energy 0.545468 Eh
Thermal correction to Enthalpy 0.546413 Eh
Thermal correction to Gibbs Free Energy 0.459333 Eh
Sum of electronic and zero-point Energies -1153.764605 Eh
Sum of electronic and thermal Energies -1153.737846 Eh
Sum of electronic and thermal Enthalpies -1153.736902 Eh
Sum of electronic and thermal Free Energies -1153.823981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2664 0.6683 1.2670 1.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8968 -151.1483 -154.1966 -7.5039 3.4786 2.9484

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