GENERAL INFO

Title: 88__bicyclo_biphenylene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477491
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H26BN
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: -933.484956634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8952 1.1224 0.7957 1.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0232 -128.3920 -135.1932 -6.5992 -3.3880 5.7784

JOB |

Energies

Energy Value Units
SCF Done: -933.484956634 Eh
Zero-point correction 0.434967 Eh
Thermal correction to Energy 0.455541 Eh
Thermal correction to Enthalpy 0.456485 Eh
Thermal correction to Gibbs Free Energy 0.385961 Eh
Sum of electronic and zero-point Energies -933.049990 Eh
Sum of electronic and thermal Energies -933.029416 Eh
Sum of electronic and thermal Enthalpies -933.028472 Eh
Sum of electronic and thermal Free Energies -933.098996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8952 1.1224 0.7957 1.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0232 -128.3920 -135.1932 -6.5992 -3.3880 5.7784

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