GENERAL INFO

Title: 000268727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO
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: -1018.87150701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6990 0.6867 3.2206 3.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7146 -143.3334 -144.0198 3.2657 2.7251 -0.1606

JOB |

Energies

Energy Value Units
SCF Done: -1018.87151550 Eh
Zero-point correction 0.396648 Eh
Thermal correction to Energy 0.418851 Eh
Thermal correction to Enthalpy 0.419795 Eh
Thermal correction to Gibbs Free Energy 0.340505 Eh
Sum of electronic and zero-point Energies -1018.474868 Eh
Sum of electronic and thermal Energies -1018.452664 Eh
Sum of electronic and thermal Enthalpies -1018.451720 Eh
Sum of electronic and thermal Free Energies -1018.531010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7506 0.6308 -3.2204 3.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7630 -143.3350 -143.9253 -3.1946 2.7907 0.0823

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