GENERAL INFO

Title: 2_A_TS_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321468
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H15N2O6
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1064.94402422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4729 10.4764 2.4881 10.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6362 -125.9694 -141.6938 8.6435 16.2300 3.2598

JOB |

Energies

Energy Value Units
SCF Done: -1064.94402422 Eh
Zero-point correction 0.278703 Eh
Thermal correction to Energy 0.297993 Eh
Thermal correction to Enthalpy 0.298937 Eh
Thermal correction to Gibbs Free Energy 0.228910 Eh
Sum of electronic and zero-point Energies -1064.665321 Eh
Sum of electronic and thermal Energies -1064.646031 Eh
Sum of electronic and thermal Enthalpies -1064.645087 Eh
Sum of electronic and thermal Free Energies -1064.715114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4729 10.4764 2.4881 10.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6362 -125.9694 -141.6938 8.6435 16.2300 3.2598

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