GENERAL INFO

Title: 82__h_biphenylene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477985
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H16BN
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -622.541249324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8192 -0.5238 -0.3344 5.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7119 -87.5411 -100.3387 11.0402 1.4236 1.9863

JOB |

Energies

Energy Value Units
SCF Done: -622.541249324 Eh
Zero-point correction 0.259381 Eh
Thermal correction to Energy 0.273233 Eh
Thermal correction to Enthalpy 0.274177 Eh
Thermal correction to Gibbs Free Energy 0.219321 Eh
Sum of electronic and zero-point Energies -622.281868 Eh
Sum of electronic and thermal Energies -622.268017 Eh
Sum of electronic and thermal Enthalpies -622.267073 Eh
Sum of electronic and thermal Free Energies -622.321928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8192 -0.5238 -0.3344 5.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7119 -87.5411 -100.3387 11.0402 1.4236 1.9863

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