GENERAL INFO

Title: 88__bicyclo_biphenylene_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477713
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H27BN
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: -934.171338076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1985 -1.8816 2.5329 6.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0967 -154.5278 -164.8507 4.2158 1.9313 -0.9061

JOB |

Energies

Energy Value Units
SCF Done: -934.171338076 Eh
Zero-point correction 0.442875 Eh
Thermal correction to Energy 0.463100 Eh
Thermal correction to Enthalpy 0.464044 Eh
Thermal correction to Gibbs Free Energy 0.395419 Eh
Sum of electronic and zero-point Energies -933.728463 Eh
Sum of electronic and thermal Energies -933.708238 Eh
Sum of electronic and thermal Enthalpies -933.707294 Eh
Sum of electronic and thermal Free Energies -933.775919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1985 -1.8816 2.5329 6.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0967 -154.5278 -164.8507 4.2157 1.9313 -0.9061

Report data Creative Commons License
This HTML file Creative Commons License