GENERAL INFO

Title: 103__me_tribenzooxepine_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477685
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H23BNO
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: -1006.77508017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2548 13.3719 -5.8609 20.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0224 -80.7012 -100.7851 59.7251 -19.6974 -22.2855

JOB |

Energies

Energy Value Units
SCF Done: -1006.77508017 Eh
Zero-point correction 0.406709 Eh
Thermal correction to Energy 0.427513 Eh
Thermal correction to Enthalpy 0.428457 Eh
Thermal correction to Gibbs Free Energy 0.359666 Eh
Sum of electronic and zero-point Energies -1006.368371 Eh
Sum of electronic and thermal Energies -1006.347567 Eh
Sum of electronic and thermal Enthalpies -1006.346623 Eh
Sum of electronic and thermal Free Energies -1006.415414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2548 13.3719 -5.8609 20.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0224 -80.7012 -100.7851 59.7251 -19.6974 -22.2855

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