GENERAL INFO

Title: 000026590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 N 1 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: -1100.18405013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5485 -4.2456 0.8255 5.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9472 -157.8089 -154.5678 13.9237 -5.3768 2.3762

JOB |

Energies

Energy Value Units
SCF Done: -1100.18404370 Eh
Zero-point correction 0.521483 Eh
Thermal correction to Energy 0.550547 Eh
Thermal correction to Enthalpy 0.551491 Eh
Thermal correction to Gibbs Free Energy 0.455489 Eh
Sum of electronic and zero-point Energies -1099.662560 Eh
Sum of electronic and thermal Energies -1099.633497 Eh
Sum of electronic and thermal Enthalpies -1099.632553 Eh
Sum of electronic and thermal Free Energies -1099.728554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5200 4.3304 0.3187 5.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8689 -159.7513 -154.0646 14.8363 3.2941 -1.8480

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