GENERAL INFO

Title: 107__ph_dibenzofuran_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477696
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C26H23BNO
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: -1159.18291105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3299 7.4023 5.8884 13.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4144 -114.5066 -146.1447 -20.7517 -11.5771 22.4318

JOB |

Energies

Energy Value Units
SCF Done: -1159.18291105 Eh
Zero-point correction 0.433061 Eh
Thermal correction to Energy 0.456169 Eh
Thermal correction to Enthalpy 0.457113 Eh
Thermal correction to Gibbs Free Energy 0.380556 Eh
Sum of electronic and zero-point Energies -1158.749851 Eh
Sum of electronic and thermal Energies -1158.726742 Eh
Sum of electronic and thermal Enthalpies -1158.725798 Eh
Sum of electronic and thermal Free Energies -1158.802355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3299 7.4023 5.8884 13.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4144 -114.5066 -146.1447 -20.7517 -11.5771 22.4318

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