GENERAL INFO

Title: 94__tbu_xanthene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478046
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C25H38BNO
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: -1130.28444788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6407 6.6554 -1.0086 7.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9260 -165.1820 -182.1505 -15.8060 1.9191 -2.6111

JOB |

Energies

Energy Value Units
SCF Done: -1130.28444788 Eh
Zero-point correction 0.578808 Eh
Thermal correction to Energy 0.607228 Eh
Thermal correction to Enthalpy 0.608173 Eh
Thermal correction to Gibbs Free Energy 0.523938 Eh
Sum of electronic and zero-point Energies -1129.705640 Eh
Sum of electronic and thermal Energies -1129.677219 Eh
Sum of electronic and thermal Enthalpies -1129.676275 Eh
Sum of electronic and thermal Free Energies -1129.760510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6407 6.6554 -1.0086 7.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9260 -165.1820 -182.1506 -15.8060 1.9191 -2.6111

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