GENERAL INFO

Title: 102__me_Bbenzoxanthene_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477778
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C20H21BNO
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -929.630152634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0317 -6.0174 -4.8605 16.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0821 -169.6030 -159.5477 16.1463 19.6282 -2.5947

JOB |

Energies

Energy Value Units
SCF Done: -929.630152634 Eh
Zero-point correction 0.362885 Eh
Thermal correction to Energy 0.382517 Eh
Thermal correction to Enthalpy 0.383462 Eh
Thermal correction to Gibbs Free Energy 0.316812 Eh
Sum of electronic and zero-point Energies -929.267268 Eh
Sum of electronic and thermal Energies -929.247635 Eh
Sum of electronic and thermal Enthalpies -929.246691 Eh
Sum of electronic and thermal Free Energies -929.313341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0317 -6.0174 -4.8605 16.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0821 -169.6030 -159.5477 16.1463 19.6282 -2.5947

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