GENERAL INFO

Title: 103__me_tribenzooxepine_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478019
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H24BNO
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: -1007.53327518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6846 0.3638 0.0974 1.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2368 -141.9041 -138.2007 14.0842 -3.3350 -3.2586

JOB |

Energies

Energy Value Units
SCF Done: -1007.53327518 Eh
Zero-point correction 0.401768 Eh
Thermal correction to Energy 0.424676 Eh
Thermal correction to Enthalpy 0.425621 Eh
Thermal correction to Gibbs Free Energy 0.352300 Eh
Sum of electronic and zero-point Energies -1007.131508 Eh
Sum of electronic and thermal Energies -1007.108599 Eh
Sum of electronic and thermal Enthalpies -1007.107655 Eh
Sum of electronic and thermal Free Energies -1007.180975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6846 0.3638 0.0974 1.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2368 -141.9041 -138.2007 14.0842 -3.3350 -3.2586

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