GENERAL INFO

Title: 90__h_xanthene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477887
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H22BNO
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: -815.785336976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2541 -9.5529 -0.3378 12.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8990 -147.0508 -122.9770 6.9270 0.2871 1.0548

JOB |

Energies

Energy Value Units
SCF Done: -815.785336976 Eh
Zero-point correction 0.357124 Eh
Thermal correction to Energy 0.375248 Eh
Thermal correction to Enthalpy 0.376192 Eh
Thermal correction to Gibbs Free Energy 0.313101 Eh
Sum of electronic and zero-point Energies -815.428213 Eh
Sum of electronic and thermal Energies -815.410089 Eh
Sum of electronic and thermal Enthalpies -815.409145 Eh
Sum of electronic and thermal Free Energies -815.472236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2541 -9.5529 -0.3378 12.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8990 -147.0508 -122.9770 6.9270 0.2871 1.0548

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