GENERAL INFO

Title: 99__ph_naphtoxanthene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478033
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C32H26BNO
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: -1389.74716093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8615 -6.8088 1.0078 6.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7669 -194.9849 -205.9752 -19.2461 -3.3996 -2.1443

JOB |

Energies

Energy Value Units
SCF Done: -1389.74716094 Eh
Zero-point correction 0.490861 Eh
Thermal correction to Energy 0.517503 Eh
Thermal correction to Enthalpy 0.518447 Eh
Thermal correction to Gibbs Free Energy 0.434411 Eh
Sum of electronic and zero-point Energies -1389.256300 Eh
Sum of electronic and thermal Energies -1389.229658 Eh
Sum of electronic and thermal Enthalpies -1389.228714 Eh
Sum of electronic and thermal Free Energies -1389.312750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8615 -6.8088 1.0078 6.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7669 -194.9849 -205.9752 -19.2461 -3.3996 -2.1443

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