GENERAL INFO

Title: no_lysine_mechanism_INT4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305425
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C19H23N4O8P
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: -1898.28292228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2175 -5.6386 9.0770 16.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9674 -213.2511 -174.2941 -45.0613 0.0102 7.8178

JOB |

Energies

Energy Value Units
SCF Done: -1898.28292228 Eh
Zero-point correction 0.433233 Eh
Thermal correction to Energy 0.463278 Eh
Thermal correction to Enthalpy 0.464223 Eh
Thermal correction to Gibbs Free Energy 0.371326 Eh
Sum of electronic and zero-point Energies -1897.849690 Eh
Sum of electronic and thermal Energies -1897.819644 Eh
Sum of electronic and thermal Enthalpies -1897.818700 Eh
Sum of electronic and thermal Free Energies -1897.911597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2175 -5.6386 9.0770 16.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9674 -213.2512 -174.2941 -45.0613 0.0102 7.8178

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