GENERAL INFO

Title: 83__tbu_biphenylene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477590
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H30BN
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: -935.896857752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7679 0.5133 1.5287 1.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8152 -136.2575 -137.4743 -9.1136 -1.4028 6.6680

JOB |

Energies

Energy Value Units
SCF Done: -935.896857752 Eh
Zero-point correction 0.472274 Eh
Thermal correction to Energy 0.496899 Eh
Thermal correction to Enthalpy 0.497843 Eh
Thermal correction to Gibbs Free Energy 0.420156 Eh
Sum of electronic and zero-point Energies -935.424584 Eh
Sum of electronic and thermal Energies -935.399959 Eh
Sum of electronic and thermal Enthalpies -935.399015 Eh
Sum of electronic and thermal Free Energies -935.476702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7679 0.5133 1.5287 1.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8152 -136.2575 -137.4743 -9.1136 -1.4028 6.6680

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