GENERAL INFO

Title: F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304908
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: -7963.61211475 Eh
Zero-point correction 1.832539 Eh
Thermal correction to Energy 1.958256 Eh
Thermal correction to Enthalpy 1.959200 Eh
Thermal correction to Gibbs Free Energy 1.669349 Eh
Sum of electronic and zero-point Energies -7961.779576 Eh
Sum of electronic and thermal Energies -7961.653859 Eh
Sum of electronic and thermal Enthalpies -7961.652915 Eh
Sum of electronic and thermal Free Energies -7961.942766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1238 -4.4701 3.8513 9.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-768.4144 -798.2609 -855.4772 -11.1828 19.0141 8.5190

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