GENERAL INFO

Title: 102__me_Bbenzoxanthene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477890
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C20H22BNO
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: -930.106749638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1628 6.1990 -7.5420 13.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7421 -111.7482 -140.4277 -39.2125 42.4448 -16.4522

JOB |

Energies

Energy Value Units
SCF Done: -930.106749638 Eh
Zero-point correction 0.376070 Eh
Thermal correction to Energy 0.396293 Eh
Thermal correction to Enthalpy 0.397237 Eh
Thermal correction to Gibbs Free Energy 0.328492 Eh
Sum of electronic and zero-point Energies -929.730679 Eh
Sum of electronic and thermal Energies -929.710457 Eh
Sum of electronic and thermal Enthalpies -929.709513 Eh
Sum of electronic and thermal Free Energies -929.778257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1628 6.1990 -7.5420 13.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7421 -111.7483 -140.4277 -39.2125 42.4448 -16.4522

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