GENERAL INFO

Title: 000157615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 1
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: -907.040857984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0087 -0.3057 -0.1428 2.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8941 -124.9701 -138.0395 0.0594 6.3165 -2.7285

JOB |

Energies

Energy Value Units
SCF Done: -907.040827603 Eh
Zero-point correction 0.429105 Eh
Thermal correction to Energy 0.446280 Eh
Thermal correction to Enthalpy 0.447225 Eh
Thermal correction to Gibbs Free Energy 0.387042 Eh
Sum of electronic and zero-point Energies -906.611723 Eh
Sum of electronic and thermal Energies -906.594547 Eh
Sum of electronic and thermal Enthalpies -906.593603 Eh
Sum of electronic and thermal Free Energies -906.653785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0120 0.2802 -0.1518 2.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0087 -124.7745 -138.2507 -0.0622 -6.2564 2.2851

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