GENERAL INFO

Title: 95__bicyclo_xanthene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477942
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C25H34BNO
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: -1127.86935892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0026 -6.6066 0.1482 6.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4272 -180.0222 -175.2329 -10.8191 2.1441 0.5639

JOB |

Energies

Energy Value Units
SCF Done: -1127.86935892 Eh
Zero-point correction 0.541722 Eh
Thermal correction to Energy 0.566201 Eh
Thermal correction to Enthalpy 0.567146 Eh
Thermal correction to Gibbs Free Energy 0.490014 Eh
Sum of electronic and zero-point Energies -1127.327637 Eh
Sum of electronic and thermal Energies -1127.303158 Eh
Sum of electronic and thermal Enthalpies -1127.302213 Eh
Sum of electronic and thermal Free Energies -1127.379345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0026 -6.6066 0.1482 6.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4272 -180.0222 -175.2329 -10.8191 2.1441 0.5639

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