GENERAL INFO

Title: 100__tbu_naphtoxanthene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478043
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C28H34BNO
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: -1242.18182940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4282 -6.9560 1.2443 7.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3149 -174.5262 -199.6587 -20.0579 5.1459 -4.9932

JOB |

Energies

Energy Value Units
SCF Done: -1242.18182939 Eh
Zero-point correction 0.553472 Eh
Thermal correction to Energy 0.581371 Eh
Thermal correction to Enthalpy 0.582315 Eh
Thermal correction to Gibbs Free Energy 0.498880 Eh
Sum of electronic and zero-point Energies -1241.628357 Eh
Sum of electronic and thermal Energies -1241.600458 Eh
Sum of electronic and thermal Enthalpies -1241.599514 Eh
Sum of electronic and thermal Free Energies -1241.682949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4282 -6.9560 1.2443 7.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3149 -174.5262 -199.6587 -20.0579 5.1459 -4.9932

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