GENERAL INFO

Title: /AB-DB Riminofenazines - TBI-166 0 Riminofenazines - TBI-166 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499933
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C32H30F3N5O3
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
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: -2036.48084618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1777 2.6061 1.5402 4.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7192 -229.5026 -238.0325 -14.7707 -2.0393 -4.3617

JOB |

Energies

Energy Value Units
SCF Done: -2036.48084618 Eh
Zero-point correction 0.577492 Eh
Thermal correction to Energy 0.614547 Eh
Thermal correction to Enthalpy 0.615491 Eh
Thermal correction to Gibbs Free Energy 0.503233 Eh
Sum of electronic and zero-point Energies -2035.903354 Eh
Sum of electronic and thermal Energies -2035.866299 Eh
Sum of electronic and thermal Enthalpies -2035.865355 Eh
Sum of electronic and thermal Free Energies -2035.977613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1777 2.6061 1.5401 4.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7193 -229.5026 -238.0325 -14.7706 -2.0393 -4.3617

Report data Creative Commons License
This HTML file Creative Commons License