GENERAL INFO

Title: 112__bicyclo_dibenzofuran
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477492
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H26BNO
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1008.78142304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2412 0.9308 0.3323 1.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4161 -136.1274 -138.7978 -7.7552 -2.0641 5.7954

JOB |

Energies

Energy Value Units
SCF Done: -1008.78142304 Eh
Zero-point correction 0.440940 Eh
Thermal correction to Energy 0.462227 Eh
Thermal correction to Enthalpy 0.463172 Eh
Thermal correction to Gibbs Free Energy 0.390344 Eh
Sum of electronic and zero-point Energies -1008.340483 Eh
Sum of electronic and thermal Energies -1008.319196 Eh
Sum of electronic and thermal Enthalpies -1008.318251 Eh
Sum of electronic and thermal Free Energies -1008.391079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2412 0.9308 0.3323 1.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4161 -136.1274 -138.7978 -7.7552 -2.0641 5.7954

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