GENERAL INFO

Title: 97__me_naphtoxanthene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478015
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H22BNO
Calculation type: Geometry optimization TS
Method(s): wb97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1006.31236621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5098 -6.8605 1.2964 7.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7758 -133.3324 -155.6974 -19.4290 -1.5829 -2.4847

JOB |

Energies

Energy Value Units
SCF Done: -1006.31236621 Eh
Zero-point correction 0.382072 Eh
Thermal correction to Energy 0.402552 Eh
Thermal correction to Enthalpy 0.403496 Eh
Thermal correction to Gibbs Free Energy 0.335694 Eh
Sum of electronic and zero-point Energies -1005.930294 Eh
Sum of electronic and thermal Energies -1005.909815 Eh
Sum of electronic and thermal Enthalpies -1005.908870 Eh
Sum of electronic and thermal Free Energies -1005.976672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5098 -6.8605 1.2964 7.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7758 -133.3324 -155.6974 -19.4290 -1.5829 -2.4847

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