GENERAL INFO

Title: 000222019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130315
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: -1093.99517286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7047 0.0843 4.8324 4.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8603 -132.3342 -159.6627 1.1850 -9.9935 13.1073

JOB |

Energies

Energy Value Units
SCF Done: -1093.99518496 Eh
Zero-point correction 0.398998 Eh
Thermal correction to Energy 0.422750 Eh
Thermal correction to Enthalpy 0.423694 Eh
Thermal correction to Gibbs Free Energy 0.340707 Eh
Sum of electronic and zero-point Energies -1093.596187 Eh
Sum of electronic and thermal Energies -1093.572435 Eh
Sum of electronic and thermal Enthalpies -1093.571491 Eh
Sum of electronic and thermal Free Energies -1093.654478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1848 0.0753 -4.8798 4.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7651 -136.3378 -162.0929 -3.2635 -6.2678 13.8712

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