GENERAL INFO

Title: 000004839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1019.07348294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0515 -0.5246 1.9546 2.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0518 -134.4981 -137.1895 -2.5394 4.5007 -0.3503

JOB |

Energies

Energy Value Units
SCF Done: -1019.07340413 Eh
Zero-point correction 0.410831 Eh
Thermal correction to Energy 0.433349 Eh
Thermal correction to Enthalpy 0.434293 Eh
Thermal correction to Gibbs Free Energy 0.354058 Eh
Sum of electronic and zero-point Energies -1018.662573 Eh
Sum of electronic and thermal Energies -1018.640056 Eh
Sum of electronic and thermal Enthalpies -1018.639111 Eh
Sum of electronic and thermal Free Energies -1018.719346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1908 0.4423 -1.8948 2.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5096 -135.1239 -137.7368 2.1128 -3.7100 0.3412

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