GENERAL INFO

Title: 107__ph_dibenzofuran_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478030
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C26H24BNO
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: -1159.86317291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7228 1.3140 1.2245 7.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3234 -163.8316 -171.1096 -15.1639 3.3602 4.7871

JOB |

Energies

Energy Value Units
SCF Done: -1159.86317291 Eh
Zero-point correction 0.430058 Eh
Thermal correction to Energy 0.453455 Eh
Thermal correction to Enthalpy 0.454400 Eh
Thermal correction to Gibbs Free Energy 0.376519 Eh
Sum of electronic and zero-point Energies -1159.433115 Eh
Sum of electronic and thermal Energies -1159.409718 Eh
Sum of electronic and thermal Enthalpies -1159.408773 Eh
Sum of electronic and thermal Free Energies -1159.486654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7228 1.3140 1.2245 7.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3234 -163.8316 -171.1096 -15.1639 3.3602 4.7871

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