GENERAL INFO

Title: 88__bicyclo_biphenylene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477603
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H27BN
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: -933.906524382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0153 -7.1823 1.3610 8.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4134 -96.0273 -137.9054 9.3209 -3.1288 -7.9438

JOB |

Energies

Energy Value Units
SCF Done: -933.906524382 Eh
Zero-point correction 0.451990 Eh
Thermal correction to Energy 0.472143 Eh
Thermal correction to Enthalpy 0.473087 Eh
Thermal correction to Gibbs Free Energy 0.404921 Eh
Sum of electronic and zero-point Energies -933.454534 Eh
Sum of electronic and thermal Energies -933.434382 Eh
Sum of electronic and thermal Enthalpies -933.433437 Eh
Sum of electronic and thermal Free Energies -933.501603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0153 -7.1823 1.3610 8.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4134 -96.0273 -137.9054 9.3209 -3.1288 -7.9438

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