GENERAL INFO

Title: 000056552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36477
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: -1094.15920097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1198 0.7209 0.9395 1.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2963 -135.6652 -148.6916 0.1367 2.7231 1.9261

JOB |

Energies

Energy Value Units
SCF Done: -1094.15926026 Eh
Zero-point correction 0.414956 Eh
Thermal correction to Energy 0.437741 Eh
Thermal correction to Enthalpy 0.438686 Eh
Thermal correction to Gibbs Free Energy 0.360521 Eh
Sum of electronic and zero-point Energies -1093.744305 Eh
Sum of electronic and thermal Energies -1093.721519 Eh
Sum of electronic and thermal Enthalpies -1093.720575 Eh
Sum of electronic and thermal Free Energies -1093.798740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1864 0.5206 -0.9886 1.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2815 -136.3408 -148.0070 -0.9408 3.0647 -3.3175

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