GENERAL INFO

Title: 000210966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO2
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: -1093.90785745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7763 -2.3512 0.3457 2.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3823 -141.9992 -154.9339 3.6377 -2.4081 -4.9792

JOB |

Energies

Energy Value Units
SCF Done: -1093.90781919 Eh
Zero-point correction 0.394799 Eh
Thermal correction to Energy 0.420121 Eh
Thermal correction to Enthalpy 0.421065 Eh
Thermal correction to Gibbs Free Energy 0.332600 Eh
Sum of electronic and zero-point Energies -1093.513021 Eh
Sum of electronic and thermal Energies -1093.487699 Eh
Sum of electronic and thermal Enthalpies -1093.486754 Eh
Sum of electronic and thermal Free Energies -1093.575220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7025 2.3624 0.5700 2.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3328 -140.0710 -156.5079 -4.0834 1.1150 1.0810

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