GENERAL INFO

Title: 103__me_tribenzooxepine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477573
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H22BNO
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: -1006.35345970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6705 0.3985 0.1712 1.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6378 -139.2636 -136.3293 13.8210 -3.9801 -2.0590

JOB |

Energies

Energy Value Units
SCF Done: -1006.35345970 Eh
Zero-point correction 0.389040 Eh
Thermal correction to Energy 0.410423 Eh
Thermal correction to Enthalpy 0.411368 Eh
Thermal correction to Gibbs Free Energy 0.340726 Eh
Sum of electronic and zero-point Energies -1005.964420 Eh
Sum of electronic and thermal Energies -1005.943036 Eh
Sum of electronic and thermal Enthalpies -1005.942092 Eh
Sum of electronic and thermal Free Energies -1006.012733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6705 0.3985 0.1712 1.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6378 -139.2636 -136.3293 13.8210 -3.9801 -2.0590

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