GENERAL INFO

Title: 95__bicyclo_xanthene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477830
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C25H34BNO
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: -1127.88198271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8805 -12.9424 -0.2119 12.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1472 -181.7601 -176.4981 -26.2502 0.3806 0.2006

JOB |

Energies

Energy Value Units
SCF Done: -1127.88198271 Eh
Zero-point correction 0.548344 Eh
Thermal correction to Energy 0.572951 Eh
Thermal correction to Enthalpy 0.573895 Eh
Thermal correction to Gibbs Free Energy 0.496799 Eh
Sum of electronic and zero-point Energies -1127.333638 Eh
Sum of electronic and thermal Energies -1127.309032 Eh
Sum of electronic and thermal Enthalpies -1127.308087 Eh
Sum of electronic and thermal Free Energies -1127.385184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8805 -12.9424 -0.2119 12.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1472 -181.7601 -176.4981 -26.2502 0.3806 0.2006

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