GENERAL INFO

Title: 89__ph_biphenylene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478029
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C26H24BN
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -1084.62442700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4972 0.5083 0.1062 5.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7428 -156.0211 -164.2004 10.1912 -0.7743 -0.2815

JOB |

Energies

Energy Value Units
SCF Done: -1084.62442700 Eh
Zero-point correction 0.425332 Eh
Thermal correction to Energy 0.448440 Eh
Thermal correction to Enthalpy 0.449385 Eh
Thermal correction to Gibbs Free Energy 0.372456 Eh
Sum of electronic and zero-point Energies -1084.199095 Eh
Sum of electronic and thermal Energies -1084.175987 Eh
Sum of electronic and thermal Enthalpies -1084.175042 Eh
Sum of electronic and thermal Free Energies -1084.251971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4972 0.5083 0.1062 5.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7428 -156.0211 -164.2004 10.1912 -0.7743 -0.2815

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