GENERAL INFO

Title: 000125513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 1
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: -1038.45527659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0980 2.4579 2.3405 3.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3701 -157.4366 -135.9966 13.2162 6.2991 5.6897

JOB |

Energies

Energy Value Units
SCF Done: -1038.45529108 Eh
Zero-point correction 0.453374 Eh
Thermal correction to Energy 0.476406 Eh
Thermal correction to Enthalpy 0.477350 Eh
Thermal correction to Gibbs Free Energy 0.398973 Eh
Sum of electronic and zero-point Energies -1038.001917 Eh
Sum of electronic and thermal Energies -1037.978885 Eh
Sum of electronic and thermal Enthalpies -1037.977941 Eh
Sum of electronic and thermal Free Energies -1038.056318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3043 -2.6362 -2.1175 3.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6431 -157.6475 -137.6025 -13.1157 -5.6192 6.6453

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