GENERAL INFO

Title: 95__bicyclo_xanthene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477496
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C25H32BNO
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: -1126.71243223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5633 0.3612 -0.3519 0.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6017 -159.9407 -166.3797 2.5915 7.6025 -3.6090

JOB |

Energies

Energy Value Units
SCF Done: -1126.71243223 Eh
Zero-point correction 0.525501 Eh
Thermal correction to Energy 0.550598 Eh
Thermal correction to Enthalpy 0.551542 Eh
Thermal correction to Gibbs Free Energy 0.471409 Eh
Sum of electronic and zero-point Energies -1126.186931 Eh
Sum of electronic and thermal Energies -1126.161835 Eh
Sum of electronic and thermal Enthalpies -1126.160890 Eh
Sum of electronic and thermal Free Energies -1126.241024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5633 0.3612 -0.3519 0.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6017 -159.9407 -166.3797 2.5915 7.6025 -3.6090

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