GENERAL INFO

Title: 102__me_Bbenzoxanthene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477668
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: -929.377359735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.3774 12.6986 -6.1289 29.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
40.1891 -73.7367 -113.7182 -53.6665 44.8742 -25.6148

JOB |

Energies

Energy Value Units
SCF Done: -929.377359735 Eh
Zero-point correction 0.370977 Eh
Thermal correction to Energy 0.390507 Eh
Thermal correction to Enthalpy 0.391451 Eh
Thermal correction to Gibbs Free Energy 0.324758 Eh
Sum of electronic and zero-point Energies -929.006383 Eh
Sum of electronic and thermal Energies -928.986853 Eh
Sum of electronic and thermal Enthalpies -928.985909 Eh
Sum of electronic and thermal Free Energies -929.052602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.3774 12.6986 -6.1289 29.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
40.1891 -73.7367 -113.7182 -53.6665 44.8742 -25.6148

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