GENERAL INFO

Title: 000216118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO2
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: -1057.08732651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9874 -0.1397 -1.7954 2.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9109 -139.7016 -148.8869 -2.0431 8.0134 1.9080

JOB |

Energies

Energy Value Units
SCF Done: -1057.08729170 Eh
Zero-point correction 0.416663 Eh
Thermal correction to Energy 0.439683 Eh
Thermal correction to Enthalpy 0.440628 Eh
Thermal correction to Gibbs Free Energy 0.359426 Eh
Sum of electronic and zero-point Energies -1056.670628 Eh
Sum of electronic and thermal Energies -1056.647608 Eh
Sum of electronic and thermal Enthalpies -1056.646664 Eh
Sum of electronic and thermal Free Energies -1056.727866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0040 1.0386 -1.4613 2.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7764 -145.7403 -143.3236 -5.4526 4.8757 4.9440

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