GENERAL INFO

Title: 92__cyclo_xanthene_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477742
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H29BNO
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: -1010.66893873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4945 0.6057 2.4486 9.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0768 -158.8690 -170.0661 -2.7212 -3.7305 -1.3857

JOB |

Energies

Energy Value Units
SCF Done: -1010.66893873 Eh
Zero-point correction 0.468731 Eh
Thermal correction to Energy 0.490755 Eh
Thermal correction to Enthalpy 0.491699 Eh
Thermal correction to Gibbs Free Energy 0.420475 Eh
Sum of electronic and zero-point Energies -1010.200208 Eh
Sum of electronic and thermal Energies -1010.178183 Eh
Sum of electronic and thermal Enthalpies -1010.177239 Eh
Sum of electronic and thermal Free Energies -1010.248464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4945 0.6057 2.4486 9.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0768 -158.8690 -170.0661 -2.7212 -3.7305 -1.3857

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