GENERAL INFO

Title: 91__me_xanthene_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477796
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C19H25BNO
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: -893.940985889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9131 -4.4025 -5.2624 16.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2076 -158.5744 -157.4726 16.4222 17.4062 0.9485

JOB |

Energies

Energy Value Units
SCF Done: -893.940985889 Eh
Zero-point correction 0.400943 Eh
Thermal correction to Energy 0.421648 Eh
Thermal correction to Enthalpy 0.422593 Eh
Thermal correction to Gibbs Free Energy 0.354362 Eh
Sum of electronic and zero-point Energies -893.540043 Eh
Sum of electronic and thermal Energies -893.519337 Eh
Sum of electronic and thermal Enthalpies -893.518393 Eh
Sum of electronic and thermal Free Energies -893.586624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9131 -4.4025 -5.2624 16.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2076 -158.5743 -157.4726 16.4222 17.4062 0.9484

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