GENERAL INFO

Title: 85__cyclo_biphenylene_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477738
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C19H23BN
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: -817.444659754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8505 -0.4559 -2.8103 7.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3293 -134.3800 -146.6450 -6.8197 3.3201 0.2188

JOB |

Energies

Energy Value Units
SCF Done: -817.444659754 Eh
Zero-point correction 0.376619 Eh
Thermal correction to Energy 0.394778 Eh
Thermal correction to Enthalpy 0.395722 Eh
Thermal correction to Gibbs Free Energy 0.331775 Eh
Sum of electronic and zero-point Energies -817.068041 Eh
Sum of electronic and thermal Energies -817.049882 Eh
Sum of electronic and thermal Enthalpies -817.048937 Eh
Sum of electronic and thermal Free Energies -817.112885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8505 -0.4559 -2.8103 7.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3293 -134.3800 -146.6450 -6.8197 3.3201 0.2188

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