GENERAL INFO

Title: 3aa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216336
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C23H19NO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 353.150 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: -1092.40444869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6072 -2.6627 -3.8728 4.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5683 -131.4419 -158.5098 3.0908 -3.5145 2.0882

JOB |

Energies

Energy Value Units
SCF Done: -1092.40444869 Eh
Zero-point correction 0.362416 Eh
Thermal correction to Energy 0.392170 Eh
Thermal correction to Enthalpy 0.393288 Eh
Thermal correction to Gibbs Free Energy 0.295997 Eh
Sum of electronic and zero-point Energies -1092.042032 Eh
Sum of electronic and thermal Energies -1092.012279 Eh
Sum of electronic and thermal Enthalpies -1092.011161 Eh
Sum of electronic and thermal Free Energies -1092.108452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6072 -2.6627 -3.8728 4.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5683 -131.4419 -158.5098 3.0908 -3.5145 2.0882

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