GENERAL INFO

Title: ts17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337400
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C18H19N2O2Na
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

JOB |

Energies

Energy Value Units
SCF Done: -1117.52435949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1320 -6.1404 19.0503 20.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3712 -129.6689 -119.9252 -0.5446 12.2044 6.3913

JOB |

Energies

Energy Value Units
SCF Done: -1117.52435949 Eh
Zero-point correction 0.336143 Eh
Thermal correction to Energy 0.357253 Eh
Thermal correction to Enthalpy 0.358197 Eh
Thermal correction to Gibbs Free Energy 0.284270 Eh
Sum of electronic and zero-point Energies -1117.188217 Eh
Sum of electronic and thermal Energies -1117.167106 Eh
Sum of electronic and thermal Enthalpies -1117.166162 Eh
Sum of electronic and thermal Free Energies -1117.240090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1320 -6.1404 19.0503 20.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3712 -129.6689 -119.9252 -0.5446 12.2044 6.3913

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