GENERAL INFO

Title: 000298591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO
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: -1017.67792885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1670 -1.9570 3.7634 4.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0583 -145.9449 -154.3802 -1.7394 5.0320 6.5724

JOB |

Energies

Energy Value Units
SCF Done: -1017.67795586 Eh
Zero-point correction 0.375224 Eh
Thermal correction to Energy 0.395992 Eh
Thermal correction to Enthalpy 0.396936 Eh
Thermal correction to Gibbs Free Energy 0.321980 Eh
Sum of electronic and zero-point Energies -1017.302732 Eh
Sum of electronic and thermal Energies -1017.281964 Eh
Sum of electronic and thermal Enthalpies -1017.281020 Eh
Sum of electronic and thermal Free Energies -1017.355976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1781 1.7835 -3.3801 4.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8396 -135.6477 -149.5419 0.8037 8.4955 9.7828

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