GENERAL INFO

Title: lysine_mechanism_INT4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305481
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C25H36N6O10P
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2394.33039141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3206 -2.2222 1.6661 11.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.5170 -288.8446 -197.8573 -33.2230 4.7041 -16.6860

JOB |

Energies

Energy Value Units
SCF Done: -2394.33039141 Eh
Zero-point correction 0.638040 Eh
Thermal correction to Energy 0.679234 Eh
Thermal correction to Enthalpy 0.680178 Eh
Thermal correction to Gibbs Free Energy 0.563998 Eh
Sum of electronic and zero-point Energies -2393.692351 Eh
Sum of electronic and thermal Energies -2393.651157 Eh
Sum of electronic and thermal Enthalpies -2393.650213 Eh
Sum of electronic and thermal Free Energies -2393.766394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3206 -2.2222 1.6661 11.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.5170 -288.8446 -197.8572 -33.2229 4.7041 -16.6860

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