GENERAL INFO

Title: 90__h_xanthene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477553
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H20BNO
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: -814.600482107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4242 1.8771 -0.6219 2.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8659 -107.2017 -118.7898 0.6011 6.8369 -3.1367

JOB |

Energies

Energy Value Units
SCF Done: -814.600482107 Eh
Zero-point correction 0.334324 Eh
Thermal correction to Energy 0.352529 Eh
Thermal correction to Enthalpy 0.353473 Eh
Thermal correction to Gibbs Free Energy 0.289639 Eh
Sum of electronic and zero-point Energies -814.266158 Eh
Sum of electronic and thermal Energies -814.247953 Eh
Sum of electronic and thermal Enthalpies -814.247009 Eh
Sum of electronic and thermal Free Energies -814.310843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4242 1.8771 -0.6219 2.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8659 -107.2017 -118.7898 0.6011 6.8369 -3.1367

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