GENERAL INFO

Title: 000230023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO2
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: -1055.92167133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7845 4.1772 1.0350 4.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2848 -138.9341 -140.7491 4.4002 -10.1444 -6.4499

JOB |

Energies

Energy Value Units
SCF Done: -1055.92166226 Eh
Zero-point correction 0.392135 Eh
Thermal correction to Energy 0.414904 Eh
Thermal correction to Enthalpy 0.415848 Eh
Thermal correction to Gibbs Free Energy 0.338714 Eh
Sum of electronic and zero-point Energies -1055.529528 Eh
Sum of electronic and thermal Energies -1055.506759 Eh
Sum of electronic and thermal Enthalpies -1055.505814 Eh
Sum of electronic and thermal Free Energies -1055.582948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7453 4.1255 1.2488 4.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8019 -137.4658 -141.0926 4.7581 -9.9668 -6.3499

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