GENERAL INFO

Title: ts13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337408
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C18H17N2O2Na
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1116.34531908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6765 2.7416 0.4687 8.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5099 -83.5715 -133.0092 -15.5530 3.6878 -9.6851

JOB |

Energies

Energy Value Units
SCF Done: -1116.34531908 Eh
Zero-point correction 0.313447 Eh
Thermal correction to Energy 0.334764 Eh
Thermal correction to Enthalpy 0.335708 Eh
Thermal correction to Gibbs Free Energy 0.260578 Eh
Sum of electronic and zero-point Energies -1116.031873 Eh
Sum of electronic and thermal Energies -1116.010556 Eh
Sum of electronic and thermal Enthalpies -1116.009611 Eh
Sum of electronic and thermal Free Energies -1116.084741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6765 2.7416 0.4687 8.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5099 -83.5715 -133.0092 -15.5530 3.6878 -9.6851

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