GENERAL INFO

Title: 80__tbu_indenoPy_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477815
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C20H27BN
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: -858.036484214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6571 2.0100 0.3459 7.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6123 -148.7831 -160.6649 -4.0409 -1.1584 0.6260

JOB |

Energies

Energy Value Units
SCF Done: -858.036484213 Eh
Zero-point correction 0.423644 Eh
Thermal correction to Energy 0.444827 Eh
Thermal correction to Enthalpy 0.445771 Eh
Thermal correction to Gibbs Free Energy 0.375715 Eh
Sum of electronic and zero-point Energies -857.612840 Eh
Sum of electronic and thermal Energies -857.591657 Eh
Sum of electronic and thermal Enthalpies -857.590713 Eh
Sum of electronic and thermal Free Energies -857.660770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6571 2.0100 0.3459 7.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6123 -148.7831 -160.6649 -4.0409 -1.1584 0.6260

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