GENERAL INFO

Title: lysine_mechanism_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305458
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C25H37N6O10P
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2394.77121532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1415 4.7151 5.4614 20.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9362 -258.7551 -209.6825 -10.5040 -9.3993 -16.2353

JOB |

Energies

Energy Value Units
SCF Done: -2394.77121532 Eh
Zero-point correction 0.647164 Eh
Thermal correction to Energy 0.689353 Eh
Thermal correction to Enthalpy 0.690297 Eh
Thermal correction to Gibbs Free Energy 0.572092 Eh
Sum of electronic and zero-point Energies -2394.124051 Eh
Sum of electronic and thermal Energies -2394.081863 Eh
Sum of electronic and thermal Enthalpies -2394.080919 Eh
Sum of electronic and thermal Free Energies -2394.199123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1415 4.7151 5.4614 20.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9362 -258.7551 -209.6825 -10.5040 -9.3993 -16.2354

Report data Creative Commons License
This HTML file Creative Commons License