GENERAL INFO

Title: 000063768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 O 2
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: -1091.51501371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2074 0.7513 -0.0873 0.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7600 -147.6274 -158.6531 4.9615 12.2334 3.7883

JOB |

Energies

Energy Value Units
SCF Done: -1091.51494872 Eh
Zero-point correction 0.432322 Eh
Thermal correction to Energy 0.458400 Eh
Thermal correction to Enthalpy 0.459344 Eh
Thermal correction to Gibbs Free Energy 0.371830 Eh
Sum of electronic and zero-point Energies -1091.082627 Eh
Sum of electronic and thermal Energies -1091.056549 Eh
Sum of electronic and thermal Enthalpies -1091.055605 Eh
Sum of electronic and thermal Free Energies -1091.143118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1976 0.6696 0.3585 0.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1702 -154.9559 -151.9601 -1.3953 11.5988 6.7626

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