GENERAL INFO

Title: A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304915
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: -7963.60878400 Eh
Zero-point correction 1.833044 Eh
Thermal correction to Energy 1.959036 Eh
Thermal correction to Enthalpy 1.959980 Eh
Thermal correction to Gibbs Free Energy 1.668901 Eh
Sum of electronic and zero-point Energies -7961.775740 Eh
Sum of electronic and thermal Energies -7961.649748 Eh
Sum of electronic and thermal Enthalpies -7961.648804 Eh
Sum of electronic and thermal Free Energies -7961.939883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2037 -7.9943 -4.2198 11.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-767.6272 -813.8280 -851.6308 0.4427 21.0372 5.4236

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