GENERAL INFO

Title: /1_profile 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500856
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C24H17NO
Calculation type: Geometry optimization Minimum
Method(s): uwB97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1053.65650138 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4821 -2.5192 -5.4008 7.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9644 -133.3845 -137.7788 6.1934 16.3055 -2.0778

JOB |

Energies

Energy Value Units
SCF Done: -1053.65650138 Eh
Zero-point correction 0.344545 Eh
Thermal correction to Energy 0.364277 Eh
Thermal correction to Enthalpy 0.365221 Eh
Thermal correction to Gibbs Free Energy 0.293396 Eh
Sum of electronic and zero-point Energies -1053.311956 Eh
Sum of electronic and thermal Energies -1053.292225 Eh
Sum of electronic and thermal Enthalpies -1053.291281 Eh
Sum of electronic and thermal Free Energies -1053.363106 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4821 -2.5192 -5.4008 7.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9644 -133.3845 -137.7788 6.1934 16.3055 -2.0778

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