GENERAL INFO

Title: lysine_mechanism_INT1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305433
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: -2394.76437553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7455 -6.5460 8.3449 11.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3932 -293.8688 -175.9844 -5.4219 5.4885 -50.4339

JOB |

Energies

Energy Value Units
SCF Done: -2394.76437553 Eh
Zero-point correction 0.644078 Eh
Thermal correction to Energy 0.688381 Eh
Thermal correction to Enthalpy 0.689325 Eh
Thermal correction to Gibbs Free Energy 0.565284 Eh
Sum of electronic and zero-point Energies -2394.120298 Eh
Sum of electronic and thermal Energies -2394.075995 Eh
Sum of electronic and thermal Enthalpies -2394.075051 Eh
Sum of electronic and thermal Free Energies -2394.199092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7455 -6.5460 8.3449 11.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3932 -293.8688 -175.9845 -5.4220 5.4885 -50.4339

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