GENERAL INFO

Title: 82__h_biphenylene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477873
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H16BN
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: -622.561429397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6772 4.5770 0.3743 10.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8466 -107.4251 -99.7526 16.2193 -0.5018 -0.4775

JOB |

Energies

Energy Value Units
SCF Done: -622.561429397 Eh
Zero-point correction 0.265822 Eh
Thermal correction to Energy 0.280020 Eh
Thermal correction to Enthalpy 0.280964 Eh
Thermal correction to Gibbs Free Energy 0.225172 Eh
Sum of electronic and zero-point Energies -622.295607 Eh
Sum of electronic and thermal Energies -622.281409 Eh
Sum of electronic and thermal Enthalpies -622.280465 Eh
Sum of electronic and thermal Free Energies -622.336257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6772 4.5770 0.3743 10.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8466 -107.4251 -99.7526 16.2193 -0.5018 -0.4775

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