GENERAL INFO

Title: /extra 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500872
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: -1053.62975147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5405 1.1605 -3.2485 4.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5032 -123.5112 -144.7534 -0.4816 -15.2148 -1.2009

JOB |

Energies

Energy Value Units
SCF Done: -1053.62975147 Eh
Zero-point correction 0.344200 Eh
Thermal correction to Energy 0.363683 Eh
Thermal correction to Enthalpy 0.364627 Eh
Thermal correction to Gibbs Free Energy 0.293631 Eh
Sum of electronic and zero-point Energies -1053.285552 Eh
Sum of electronic and thermal Energies -1053.266068 Eh
Sum of electronic and thermal Enthalpies -1053.265124 Eh
Sum of electronic and thermal Free Energies -1053.336121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5405 1.1605 -3.2485 4.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5032 -123.5112 -144.7534 -0.4816 -15.2148 -1.2009

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