GENERAL INFO

Title: 83__tbu_biphenylene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477701
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H31BN
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: -936.316059098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8786 -7.1170 0.0716 8.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8168 -101.6389 -142.1296 -12.7547 0.3765 -0.7230

JOB |

Energies

Energy Value Units
SCF Done: -936.316059098 Eh
Zero-point correction 0.490222 Eh
Thermal correction to Energy 0.514018 Eh
Thermal correction to Enthalpy 0.514962 Eh
Thermal correction to Gibbs Free Energy 0.440508 Eh
Sum of electronic and zero-point Energies -935.825838 Eh
Sum of electronic and thermal Energies -935.802041 Eh
Sum of electronic and thermal Enthalpies -935.801097 Eh
Sum of electronic and thermal Free Energies -935.875551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8786 -7.1170 0.0716 8.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8168 -101.6390 -142.1296 -12.7547 0.3765 -0.7230

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