GENERAL INFO

Title: G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304907
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: -7963.58814880 Eh
Zero-point correction 1.833239 Eh
Thermal correction to Energy 1.959389 Eh
Thermal correction to Enthalpy 1.960333 Eh
Thermal correction to Gibbs Free Energy 1.668903 Eh
Sum of electronic and zero-point Energies -7961.754910 Eh
Sum of electronic and thermal Energies -7961.628760 Eh
Sum of electronic and thermal Enthalpies -7961.627816 Eh
Sum of electronic and thermal Free Energies -7961.919246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4917 11.2838 2.2044 12.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-794.5972 -702.8898 -865.5073 -32.1723 22.8630 23.6480

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