GENERAL INFO

Title: TS_IJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304903
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: -7963.60148542 Eh
Zero-point correction 1.828051 Eh
Thermal correction to Energy 1.953381 Eh
Thermal correction to Enthalpy 1.954325 Eh
Thermal correction to Gibbs Free Energy 1.666733 Eh
Sum of electronic and zero-point Energies -7961.773434 Eh
Sum of electronic and thermal Energies -7961.648105 Eh
Sum of electronic and thermal Enthalpies -7961.647161 Eh
Sum of electronic and thermal Free Energies -7961.934752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8242 1.0260 1.9955 5.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-785.4347 -771.2308 -853.7241 -16.6898 19.8282 17.4985

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