GENERAL INFO

Title: 90__h_xanthene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477665
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H21BNO
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: -815.028318641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5330 -0.1914 0.0699 8.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6598 -98.9670 -114.0872 6.2457 3.2942 0.8103

JOB |

Energies

Energy Value Units
SCF Done: -815.028318640 Eh
Zero-point correction 0.351361 Eh
Thermal correction to Energy 0.369230 Eh
Thermal correction to Enthalpy 0.370175 Eh
Thermal correction to Gibbs Free Energy 0.307301 Eh
Sum of electronic and zero-point Energies -814.676958 Eh
Sum of electronic and thermal Energies -814.659088 Eh
Sum of electronic and thermal Enthalpies -814.658144 Eh
Sum of electronic and thermal Free Energies -814.721018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5330 -0.1914 0.0699 8.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6598 -98.9670 -114.0872 6.2458 3.2942 0.8103

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