GENERAL INFO

Title: 80__tbu_indenoPy_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477704
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: -857.786756700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5842 -3.8948 0.1517 7.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6465 -96.1955 -132.2163 -9.1361 -0.2754 0.1592

JOB |

Energies

Energy Value Units
SCF Done: -857.786756700 Eh
Zero-point correction 0.431052 Eh
Thermal correction to Energy 0.452327 Eh
Thermal correction to Enthalpy 0.453271 Eh
Thermal correction to Gibbs Free Energy 0.383266 Eh
Sum of electronic and zero-point Energies -857.355705 Eh
Sum of electronic and thermal Energies -857.334430 Eh
Sum of electronic and thermal Enthalpies -857.333486 Eh
Sum of electronic and thermal Free Energies -857.403491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5842 -3.8948 0.1517 7.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6465 -96.1955 -132.2163 -9.1361 -0.2754 0.1592

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