GENERAL INFO

Title: lysine_mechanism_INT3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305429
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C25H37N6O10P
Calculation type: Geometry optimization Minimum
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: -2394.80198317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.8091 6.9674 3.3636 22.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7910 -258.2415 -179.8382 -14.9177 12.7404 -14.8884

JOB |

Energies

Energy Value Units
SCF Done: -2394.80198317 Eh
Zero-point correction 0.651413 Eh
Thermal correction to Energy 0.692837 Eh
Thermal correction to Enthalpy 0.693781 Eh
Thermal correction to Gibbs Free Energy 0.576639 Eh
Sum of electronic and zero-point Energies -2394.150571 Eh
Sum of electronic and thermal Energies -2394.109146 Eh
Sum of electronic and thermal Enthalpies -2394.108202 Eh
Sum of electronic and thermal Free Energies -2394.225344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.8091 6.9674 3.3636 22.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7910 -258.2414 -179.8382 -14.9177 12.7404 -14.8884

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