GENERAL INFO

Title: 99__ph_naphtoxanthene_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477809
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C32H25BNO
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: -1389.30137760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2047 -3.4156 1.5703 8.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6219 -214.7842 -217.2254 8.5319 -0.7140 6.4606

JOB |

Energies

Energy Value Units
SCF Done: -1389.30137760 Eh
Zero-point correction 0.483966 Eh
Thermal correction to Energy 0.510487 Eh
Thermal correction to Enthalpy 0.511431 Eh
Thermal correction to Gibbs Free Energy 0.428643 Eh
Sum of electronic and zero-point Energies -1388.817412 Eh
Sum of electronic and thermal Energies -1388.790891 Eh
Sum of electronic and thermal Enthalpies -1388.789947 Eh
Sum of electronic and thermal Free Energies -1388.872735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2047 -3.4156 1.5703 8.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6219 -214.7842 -217.2253 8.5319 -0.7140 6.4606

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