GENERAL INFO

Title: 92__cyclo_xanthene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477854
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H30BNO
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: -1011.15667285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0651 7.9814 0.5155 12.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4859 -119.1773 -158.4856 1.9088 -2.9423 -2.3660

JOB |

Energies

Energy Value Units
SCF Done: -1011.15667285 Eh
Zero-point correction 0.481868 Eh
Thermal correction to Energy 0.504468 Eh
Thermal correction to Enthalpy 0.505413 Eh
Thermal correction to Gibbs Free Energy 0.432487 Eh
Sum of electronic and zero-point Energies -1010.674805 Eh
Sum of electronic and thermal Energies -1010.652204 Eh
Sum of electronic and thermal Enthalpies -1010.651260 Eh
Sum of electronic and thermal Free Energies -1010.724186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0651 7.9814 0.5155 12.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4859 -119.1773 -158.4856 1.9088 -2.9423 -2.3660

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