GENERAL INFO

Title: 96__ph_xanthene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478034
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C29H30BNO
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: -1277.85191982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6634 -6.8167 0.3712 6.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2337 -200.3462 -189.1394 -9.3699 2.8053 2.3623

JOB |

Energies

Energy Value Units
SCF Done: -1277.85191982 Eh
Zero-point correction 0.516298 Eh
Thermal correction to Energy 0.543461 Eh
Thermal correction to Enthalpy 0.544405 Eh
Thermal correction to Gibbs Free Energy 0.459784 Eh
Sum of electronic and zero-point Energies -1277.335622 Eh
Sum of electronic and thermal Energies -1277.308459 Eh
Sum of electronic and thermal Enthalpies -1277.307515 Eh
Sum of electronic and thermal Free Energies -1277.392136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6634 -6.8167 0.3712 6.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2338 -200.3462 -189.1395 -9.3699 2.8053 2.3623

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