GENERAL INFO

Title: 96__ph_xanthene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477699
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C29H29BNO
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1277.13000682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9509 7.7201 3.5864 9.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1584 -131.5365 -168.9419 -0.4991 0.6484 10.6678

JOB |

Energies

Energy Value Units
SCF Done: -1277.13000682 Eh
Zero-point correction 0.518670 Eh
Thermal correction to Energy 0.545367 Eh
Thermal correction to Enthalpy 0.546311 Eh
Thermal correction to Gibbs Free Energy 0.463684 Eh
Sum of electronic and zero-point Energies -1276.611337 Eh
Sum of electronic and thermal Energies -1276.584640 Eh
Sum of electronic and thermal Enthalpies -1276.583696 Eh
Sum of electronic and thermal Free Energies -1276.666322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9509 7.7201 3.5864 9.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1584 -131.5365 -168.9419 -0.4991 0.6484 10.6677

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