GENERAL INFO

Title: 102__me_Bbenzoxanthene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477556
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C20H20BNO
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: -928.951225667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2520 0.6879 -0.6860 1.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4642 -125.7795 -132.9241 0.4908 10.2382 -8.0173

JOB |

Energies

Energy Value Units
SCF Done: -928.951225667 Eh
Zero-point correction 0.353863 Eh
Thermal correction to Energy 0.374135 Eh
Thermal correction to Enthalpy 0.375079 Eh
Thermal correction to Gibbs Free Energy 0.305753 Eh
Sum of electronic and zero-point Energies -928.597363 Eh
Sum of electronic and thermal Energies -928.577091 Eh
Sum of electronic and thermal Enthalpies -928.576147 Eh
Sum of electronic and thermal Free Energies -928.645472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2520 0.6879 -0.6860 1.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4642 -125.7795 -132.9242 0.4908 10.2382 -8.0173

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