GENERAL INFO

Title: 80__tbu_indenoPy_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477927
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C20H28BN
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: -858.538978900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0281 -1.8852 0.4249 12.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4119 -121.2392 -151.2428 -11.7304 -0.3398 0.7328

JOB |

Energies

Energy Value Units
SCF Done: -858.538978900 Eh
Zero-point correction 0.438030 Eh
Thermal correction to Energy 0.459094 Eh
Thermal correction to Enthalpy 0.460038 Eh
Thermal correction to Gibbs Free Energy 0.390372 Eh
Sum of electronic and zero-point Energies -858.100949 Eh
Sum of electronic and thermal Energies -858.079885 Eh
Sum of electronic and thermal Enthalpies -858.078941 Eh
Sum of electronic and thermal Free Energies -858.148607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0282 -1.8852 0.4249 12.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4119 -121.2392 -151.2428 -11.7304 -0.3398 0.7328

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