GENERAL INFO

Title: 102__me_Bbenzoxanthene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478002
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C20H22BNO
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -930.127911087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9752 0.8570 -1.3992 1.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5530 -124.4111 -138.1347 -1.9713 12.2245 -8.4126

JOB |

Energies

Energy Value Units
SCF Done: -930.127911087 Eh
Zero-point correction 0.366898 Eh
Thermal correction to Energy 0.388897 Eh
Thermal correction to Enthalpy 0.389842 Eh
Thermal correction to Gibbs Free Energy 0.317044 Eh
Sum of electronic and zero-point Energies -929.761013 Eh
Sum of electronic and thermal Energies -929.739014 Eh
Sum of electronic and thermal Enthalpies -929.738069 Eh
Sum of electronic and thermal Free Energies -929.810867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9752 0.8570 -1.3992 1.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5529 -124.4111 -138.1347 -1.9713 12.2245 -8.4126

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