GENERAL INFO

Title: 101__bicyclo_naphtoxanthene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477495
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C28H28BNO
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: -1238.62481441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8502 0.6069 -0.8380 1.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4352 -175.9696 -171.1376 4.6891 11.9371 -7.0671

JOB |

Energies

Energy Value Units
SCF Done: -1238.62481441 Eh
Zero-point correction 0.500918 Eh
Thermal correction to Energy 0.525321 Eh
Thermal correction to Enthalpy 0.526265 Eh
Thermal correction to Gibbs Free Energy 0.447841 Eh
Sum of electronic and zero-point Energies -1238.123896 Eh
Sum of electronic and thermal Energies -1238.099493 Eh
Sum of electronic and thermal Enthalpies -1238.098549 Eh
Sum of electronic and thermal Free Energies -1238.176973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8502 0.6069 -0.8380 1.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4352 -175.9696 -171.1376 4.6891 11.9371 -7.0671

Report data Creative Commons License
This HTML file Creative Commons License