GENERAL INFO

Title: 88__bicyclo_biphenylene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477825
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H28BN
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: -934.657031683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3599 -7.1359 1.0451 11.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9914 -121.9394 -153.2120 10.6761 0.1265 0.0492

JOB |

Energies

Energy Value Units
SCF Done: -934.657031683 Eh
Zero-point correction 0.457169 Eh
Thermal correction to Energy 0.477621 Eh
Thermal correction to Enthalpy 0.478565 Eh
Thermal correction to Gibbs Free Energy 0.409126 Eh
Sum of electronic and zero-point Energies -934.199862 Eh
Sum of electronic and thermal Energies -934.179411 Eh
Sum of electronic and thermal Enthalpies -934.178466 Eh
Sum of electronic and thermal Free Energies -934.247906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3599 -7.1359 1.0451 11.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9914 -121.9394 -153.2120 10.6761 0.1265 0.0492

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