GENERAL INFO

Title: X-H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304917
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C100H73F14N3O8P2S2
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: -7493.33635152 Eh
Zero-point correction 1.516848 Eh
Thermal correction to Energy 1.627312 Eh
Thermal correction to Enthalpy 1.628256 Eh
Thermal correction to Gibbs Free Energy 1.369935 Eh
Sum of electronic and zero-point Energies -7491.819504 Eh
Sum of electronic and thermal Energies -7491.709039 Eh
Sum of electronic and thermal Enthalpies -7491.708095 Eh
Sum of electronic and thermal Free Energies -7491.966417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9567 4.3150 -1.4270 7.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-689.8309 -715.6467 -780.1161 -12.6417 -9.5580 -12.7420

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