GENERAL INFO

Title: 103__me_tribenzooxepine_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477795
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: -1007.02305406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3251 -8.0634 13.7727 17.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4042 -175.5575 -215.6009 -4.5667 16.6858 25.7856

JOB |

Energies

Energy Value Units
SCF Done: -1007.02305406 Eh
Zero-point correction 0.396742 Eh
Thermal correction to Energy 0.418208 Eh
Thermal correction to Enthalpy 0.419152 Eh
Thermal correction to Gibbs Free Energy 0.348562 Eh
Sum of electronic and zero-point Energies -1006.626312 Eh
Sum of electronic and thermal Energies -1006.604846 Eh
Sum of electronic and thermal Enthalpies -1006.603902 Eh
Sum of electronic and thermal Free Energies -1006.674492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3251 -8.0634 13.7727 17.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4042 -175.5575 -215.6009 -4.5667 16.6858 25.7856

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