GENERAL INFO

Title: 000048231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1094.16404774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4887 -0.2452 -0.6227 2.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6408 -135.0339 -151.4638 10.7749 -0.1777 -0.3658

JOB |

Energies

Energy Value Units
SCF Done: -1094.16403350 Eh
Zero-point correction 0.414313 Eh
Thermal correction to Energy 0.437965 Eh
Thermal correction to Enthalpy 0.438909 Eh
Thermal correction to Gibbs Free Energy 0.357165 Eh
Sum of electronic and zero-point Energies -1093.749720 Eh
Sum of electronic and thermal Energies -1093.726069 Eh
Sum of electronic and thermal Enthalpies -1093.725124 Eh
Sum of electronic and thermal Free Energies -1093.806868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4878 0.1431 0.6579 2.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8979 -135.3520 -151.2981 -10.6803 -1.2374 2.0560

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