GENERAL INFO

Title: 88__bicyclo_biphenylene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477937
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H28BN
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -934.642439231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3180 -0.2459 0.6455 5.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2742 -140.2090 -152.1496 10.8387 -0.0196 -0.5793

JOB |

Energies

Energy Value Units
SCF Done: -934.642439231 Eh
Zero-point correction 0.450125 Eh
Thermal correction to Energy 0.470672 Eh
Thermal correction to Enthalpy 0.471616 Eh
Thermal correction to Gibbs Free Energy 0.401702 Eh
Sum of electronic and zero-point Energies -934.192314 Eh
Sum of electronic and thermal Energies -934.171767 Eh
Sum of electronic and thermal Enthalpies -934.170823 Eh
Sum of electronic and thermal Free Energies -934.240738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3180 -0.2459 0.6455 5.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2741 -140.2090 -152.1496 10.8387 -0.0196 -0.5793

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