GENERAL INFO

Title: D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304911
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C112H95F14N3O8P2S2
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -7963.59755433 Eh
Zero-point correction 1.832627 Eh
Thermal correction to Energy 1.958485 Eh
Thermal correction to Enthalpy 1.959430 Eh
Thermal correction to Gibbs Free Energy 1.669880 Eh
Sum of electronic and zero-point Energies -7961.764927 Eh
Sum of electronic and thermal Energies -7961.639069 Eh
Sum of electronic and thermal Enthalpies -7961.638125 Eh
Sum of electronic and thermal Free Energies -7961.927674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1566 8.1952 3.9549 9.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-793.7531 -730.2168 -855.2156 -16.8828 16.6337 37.3511

Report data Creative Commons License
This HTML file Creative Commons License