GENERAL INFO

Title: 91__me_xanthene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477686
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: -893.690831874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.1026 12.5137 -4.6557 28.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
37.6500 -72.7363 -116.2050 -55.7143 33.2788 -19.8068

JOB |

Energies

Energy Value Units
SCF Done: -893.690831874 Eh
Zero-point correction 0.408917 Eh
Thermal correction to Energy 0.429866 Eh
Thermal correction to Enthalpy 0.430810 Eh
Thermal correction to Gibbs Free Energy 0.360804 Eh
Sum of electronic and zero-point Energies -893.281915 Eh
Sum of electronic and thermal Energies -893.260966 Eh
Sum of electronic and thermal Enthalpies -893.260022 Eh
Sum of electronic and thermal Free Energies -893.330028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.1026 12.5137 -4.6557 28.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
37.6500 -72.7363 -116.2050 -55.7143 33.2788 -19.8068

Report data Creative Commons License
This HTML file Creative Commons License