GENERAL INFO

Title: 96__ph_xanthene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477922
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C29H30BNO
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: -1277.87186976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9792 7.9636 3.9351 13.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1044 -172.3406 -180.6768 2.1327 -5.2679 15.7272

JOB |

Energies

Energy Value Units
SCF Done: -1277.87186976 Eh
Zero-point correction 0.523521 Eh
Thermal correction to Energy 0.551148 Eh
Thermal correction to Enthalpy 0.552092 Eh
Thermal correction to Gibbs Free Energy 0.465511 Eh
Sum of electronic and zero-point Energies -1277.348348 Eh
Sum of electronic and thermal Energies -1277.320722 Eh
Sum of electronic and thermal Enthalpies -1277.319778 Eh
Sum of electronic and thermal Free Energies -1277.406359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9792 7.9636 3.9351 13.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1044 -172.3406 -180.6768 2.1327 -5.2679 15.7272

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