GENERAL INFO

Title: /1_profile 4a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500855
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C24H17NO
Calculation type: Geometry optimization Minimum
Method(s): wB97xd nosymm
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: -1053.60302019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5161 -1.2202 -3.0799 7.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1949 -114.4291 -157.0470 3.1767 2.0055 10.0267

JOB |

Energies

Energy Value Units
SCF Done: -1053.60302019 Eh
Zero-point correction 0.339709 Eh
Thermal correction to Energy 0.361567 Eh
Thermal correction to Enthalpy 0.362511 Eh
Thermal correction to Gibbs Free Energy 0.284893 Eh
Sum of electronic and zero-point Energies -1053.263311 Eh
Sum of electronic and thermal Energies -1053.241453 Eh
Sum of electronic and thermal Enthalpies -1053.240509 Eh
Sum of electronic and thermal Free Energies -1053.318127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5161 -1.2202 -3.0799 7.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1949 -114.4291 -157.0470 3.1767 2.0055 10.0267

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