GENERAL INFO

Title: mechanism1_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305412
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C19H23N4O8P
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: -1898.24586762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.4389 9.0433 4.1044 20.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3625 -198.3086 -183.8270 -53.0501 11.2888 -3.7018

JOB |

Energies

Energy Value Units
SCF Done: -1898.24586762 Eh
Zero-point correction 0.430095 Eh
Thermal correction to Energy 0.460097 Eh
Thermal correction to Enthalpy 0.461042 Eh
Thermal correction to Gibbs Free Energy 0.369697 Eh
Sum of electronic and zero-point Energies -1897.815773 Eh
Sum of electronic and thermal Energies -1897.785770 Eh
Sum of electronic and thermal Enthalpies -1897.784826 Eh
Sum of electronic and thermal Free Energies -1897.876170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.4389 9.0433 4.1044 20.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3625 -198.3086 -183.8270 -53.0501 11.2888 -3.7018

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