GENERAL INFO

Title: E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304910
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: -7963.61180262 Eh
Zero-point correction 1.833190 Eh
Thermal correction to Energy 1.958721 Eh
Thermal correction to Enthalpy 1.959665 Eh
Thermal correction to Gibbs Free Energy 1.670731 Eh
Sum of electronic and zero-point Energies -7961.778612 Eh
Sum of electronic and thermal Energies -7961.653082 Eh
Sum of electronic and thermal Enthalpies -7961.652138 Eh
Sum of electronic and thermal Free Energies -7961.941072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4499 -3.4189 -0.7069 4.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-794.0877 -760.7753 -858.3185 2.1855 -24.3427 -13.7890

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