GENERAL INFO

Title: 000066659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 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: -1020.24900407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8991 -2.4218 0.9297 4.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2824 -145.3863 -143.6196 16.6768 -0.1413 5.2247

JOB |

Energies

Energy Value Units
SCF Done: -1020.24897979 Eh
Zero-point correction 0.429005 Eh
Thermal correction to Energy 0.454247 Eh
Thermal correction to Enthalpy 0.455191 Eh
Thermal correction to Gibbs Free Energy 0.369778 Eh
Sum of electronic and zero-point Energies -1019.819975 Eh
Sum of electronic and thermal Energies -1019.794732 Eh
Sum of electronic and thermal Enthalpies -1019.793788 Eh
Sum of electronic and thermal Free Energies -1019.879202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6421 2.9321 -0.2645 4.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7034 -149.2904 -143.4467 -16.1930 -0.2717 2.5259

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