GENERAL INFO

Title: 101__bicyclo_naphtoxanthene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477941
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C28H30BNO
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: -1239.76396620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0831 -6.9252 0.1204 6.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6215 -178.5450 -192.3143 -18.0656 -5.4796 0.7187

JOB |

Energies

Energy Value Units
SCF Done: -1239.76396620 Eh
Zero-point correction 0.516118 Eh
Thermal correction to Energy 0.540048 Eh
Thermal correction to Enthalpy 0.540992 Eh
Thermal correction to Gibbs Free Energy 0.465015 Eh
Sum of electronic and zero-point Energies -1239.247848 Eh
Sum of electronic and thermal Energies -1239.223918 Eh
Sum of electronic and thermal Enthalpies -1239.222974 Eh
Sum of electronic and thermal Free Energies -1239.298951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0831 -6.9252 0.1204 6.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6215 -178.5450 -192.3143 -18.0656 -5.4796 0.7187

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