GENERAL INFO

Title: 89__ph_biphenylene_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477805
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C26H23BN
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: -1084.16073084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6935 2.0058 -0.5493 5.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8065 -180.9104 -173.6695 -2.6886 -0.4447 4.9701

JOB |

Energies

Energy Value Units
SCF Done: -1084.16073084 Eh
Zero-point correction 0.417877 Eh
Thermal correction to Energy 0.440813 Eh
Thermal correction to Enthalpy 0.441757 Eh
Thermal correction to Gibbs Free Energy 0.365983 Eh
Sum of electronic and zero-point Energies -1083.742854 Eh
Sum of electronic and thermal Energies -1083.719918 Eh
Sum of electronic and thermal Enthalpies -1083.718974 Eh
Sum of electronic and thermal Free Energies -1083.794748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6935 2.0058 -0.5493 5.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8065 -180.9104 -173.6696 -2.6886 -0.4447 4.9701

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