GENERAL INFO

Title: 84__me_biphenylene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477560
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H18BN
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: -700.035838799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8396 1.0546 1.3047 1.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8071 -91.9223 -95.8896 -5.0527 -0.9139 7.7616

JOB |

Energies

Energy Value Units
SCF Done: -700.035838799 Eh
Zero-point correction 0.300310 Eh
Thermal correction to Energy 0.317477 Eh
Thermal correction to Enthalpy 0.318422 Eh
Thermal correction to Gibbs Free Energy 0.256370 Eh
Sum of electronic and zero-point Energies -699.735529 Eh
Sum of electronic and thermal Energies -699.718361 Eh
Sum of electronic and thermal Enthalpies -699.717417 Eh
Sum of electronic and thermal Free Energies -699.779469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8396 1.0546 1.3047 1.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8071 -91.9223 -95.8896 -5.0527 -0.9139 7.7616

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