GENERAL INFO

Title: 80__tbu_indenoPy
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477593
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C20H26BN
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: -857.368097055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7269 -1.8215 -2.1040 3.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4799 -125.4032 -137.3446 -7.9316 -0.9700 4.7389

JOB |

Energies

Energy Value Units
SCF Done: -857.368097055 Eh
Zero-point correction 0.416611 Eh
Thermal correction to Energy 0.437809 Eh
Thermal correction to Enthalpy 0.438754 Eh
Thermal correction to Gibbs Free Energy 0.368804 Eh
Sum of electronic and zero-point Energies -856.951486 Eh
Sum of electronic and thermal Energies -856.930288 Eh
Sum of electronic and thermal Enthalpies -856.929343 Eh
Sum of electronic and thermal Free Energies -856.999293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7269 -1.8215 -2.1040 3.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4799 -125.4032 -137.3446 -7.9316 -0.9700 4.7389

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