GENERAL INFO

Title: 82__h_biphenylene_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477761
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H15BN
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: -622.074331689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9356 9.4432 0.5296 11.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8532 -136.1622 -108.7093 15.5209 0.9970 -1.9734

JOB |

Energies

Energy Value Units
SCF Done: -622.074331689 Eh
Zero-point correction 0.251608 Eh
Thermal correction to Energy 0.265259 Eh
Thermal correction to Enthalpy 0.266203 Eh
Thermal correction to Gibbs Free Energy 0.212461 Eh
Sum of electronic and zero-point Energies -621.822724 Eh
Sum of electronic and thermal Energies -621.809073 Eh
Sum of electronic and thermal Enthalpies -621.808129 Eh
Sum of electronic and thermal Free Energies -621.861870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9356 9.4432 0.5296 11.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8532 -136.1622 -108.7093 15.5209 0.9970 -1.9734

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