GENERAL INFO

Title: 101__bicyclo_naphtoxanthene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477607
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C28H29BNO
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1239.05443137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3051 9.6960 -1.7551 9.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0218 -113.5216 -177.5077 -5.1506 2.1296 -13.5524

JOB |

Energies

Energy Value Units
SCF Done: -1239.05443137 Eh
Zero-point correction 0.517765 Eh
Thermal correction to Energy 0.541901 Eh
Thermal correction to Enthalpy 0.542845 Eh
Thermal correction to Gibbs Free Energy 0.465949 Eh
Sum of electronic and zero-point Energies -1238.536667 Eh
Sum of electronic and thermal Energies -1238.512530 Eh
Sum of electronic and thermal Enthalpies -1238.511586 Eh
Sum of electronic and thermal Free Energies -1238.588482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3051 9.6960 -1.7551 9.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0218 -113.5216 -177.5077 -5.1506 2.1296 -13.5524

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