GENERAL INFO

Title: 000090412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57404
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: -1019.05439907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6538 -1.7917 0.5997 3.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9120 -150.1064 -143.2873 -5.5899 -2.4813 3.2817

JOB |

Energies

Energy Value Units
SCF Done: -1019.05437506 Eh
Zero-point correction 0.410587 Eh
Thermal correction to Energy 0.433031 Eh
Thermal correction to Enthalpy 0.433975 Eh
Thermal correction to Gibbs Free Energy 0.355813 Eh
Sum of electronic and zero-point Energies -1018.643788 Eh
Sum of electronic and thermal Energies -1018.621344 Eh
Sum of electronic and thermal Enthalpies -1018.620400 Eh
Sum of electronic and thermal Free Energies -1018.698562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6686 -1.7323 0.6997 3.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2107 -149.7196 -143.6828 -5.2460 -2.2738 3.6237

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