GENERAL INFO

Title: 99__ph_naphtoxanthene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477587
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C32H24BNO
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: -1388.60696129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9074 0.1773 -0.7588 1.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1713 -192.0506 -181.8660 10.2885 6.4602 -3.6196

JOB |

Energies

Energy Value Units
SCF Done: -1388.60696129 Eh
Zero-point correction 0.476422 Eh
Thermal correction to Energy 0.503020 Eh
Thermal correction to Enthalpy 0.503964 Eh
Thermal correction to Gibbs Free Energy 0.420273 Eh
Sum of electronic and zero-point Energies -1388.130539 Eh
Sum of electronic and thermal Energies -1388.103942 Eh
Sum of electronic and thermal Enthalpies -1388.102997 Eh
Sum of electronic and thermal Free Energies -1388.186689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9074 0.1773 -0.7588 1.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1713 -192.0506 -181.8660 10.2885 6.4602 -3.6196

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