GENERAL INFO

Title: B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304914
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: -7963.60303733 Eh
Zero-point correction 1.831797 Eh
Thermal correction to Energy 1.957888 Eh
Thermal correction to Enthalpy 1.958832 Eh
Thermal correction to Gibbs Free Energy 1.669042 Eh
Sum of electronic and zero-point Energies -7961.771241 Eh
Sum of electronic and thermal Energies -7961.645149 Eh
Sum of electronic and thermal Enthalpies -7961.644205 Eh
Sum of electronic and thermal Free Energies -7961.933996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2670 -3.1248 -0.7561 6.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-781.1966 -758.7565 -861.7582 -18.3769 -24.9563 9.0894

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