GENERAL INFO

Title: 99__ph_naphtoxanthene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477921
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C32H26BNO
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1389.78220659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3752 -12.3315 0.5533 14.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3478 -161.6331 -205.4336 9.2317 -0.1549 10.9378

JOB |

Energies

Energy Value Units
SCF Done: -1389.78220659 Eh
Zero-point correction 0.499473 Eh
Thermal correction to Energy 0.526343 Eh
Thermal correction to Enthalpy 0.527287 Eh
Thermal correction to Gibbs Free Energy 0.442413 Eh
Sum of electronic and zero-point Energies -1389.282733 Eh
Sum of electronic and thermal Energies -1389.255864 Eh
Sum of electronic and thermal Enthalpies -1389.254920 Eh
Sum of electronic and thermal Free Energies -1389.339794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3752 -12.3315 0.5533 14.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3478 -161.6331 -205.4336 9.2317 -0.1549 10.9378

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