GENERAL INFO

Title: 85__cyclo_biphenylene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477628
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: -817.182562720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7644 -6.9249 -0.4291 8.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7125 -78.8068 -121.7203 -8.5741 -1.9874 3.5953

JOB |

Energies

Energy Value Units
SCF Done: -817.182562720 Eh
Zero-point correction 0.384605 Eh
Thermal correction to Energy 0.402931 Eh
Thermal correction to Enthalpy 0.403875 Eh
Thermal correction to Gibbs Free Energy 0.338973 Eh
Sum of electronic and zero-point Energies -816.797958 Eh
Sum of electronic and thermal Energies -816.779632 Eh
Sum of electronic and thermal Enthalpies -816.778688 Eh
Sum of electronic and thermal Free Energies -816.843589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7644 -6.9249 -0.4292 8.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7125 -78.8068 -121.7203 -8.5741 -1.9874 3.5953

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