GENERAL INFO

Title: 94__tbu_xanthene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477600
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C25H36BNO
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: -1129.13091735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4946 0.6782 -0.1448 0.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5333 -164.7724 -175.0369 -0.7352 3.3632 -4.4724

JOB |

Energies

Energy Value Units
SCF Done: -1129.13091735 Eh
Zero-point correction 0.563247 Eh
Thermal correction to Energy 0.592113 Eh
Thermal correction to Enthalpy 0.593057 Eh
Thermal correction to Gibbs Free Energy 0.507301 Eh
Sum of electronic and zero-point Energies -1128.567670 Eh
Sum of electronic and thermal Energies -1128.538804 Eh
Sum of electronic and thermal Enthalpies -1128.537860 Eh
Sum of electronic and thermal Free Energies -1128.623616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4946 0.6782 -0.1448 0.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5333 -164.7724 -175.0369 -0.7352 3.3632 -4.4724

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