GENERAL INFO

Title: a-ts17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337401
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C20H25N2O3Na
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: -1272.26975591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7186 -8.4067 21.6381 23.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4289 -154.6993 -154.1799 -6.6199 29.3774 14.4818

JOB |

Energies

Energy Value Units
SCF Done: -1272.26975591 Eh
Zero-point correction 0.418779 Eh
Thermal correction to Energy 0.445137 Eh
Thermal correction to Enthalpy 0.446081 Eh
Thermal correction to Gibbs Free Energy 0.359864 Eh
Sum of electronic and zero-point Energies -1271.850977 Eh
Sum of electronic and thermal Energies -1271.824619 Eh
Sum of electronic and thermal Enthalpies -1271.823675 Eh
Sum of electronic and thermal Free Energies -1271.909892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7186 -8.4067 21.6381 23.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4289 -154.6992 -154.1799 -6.6199 29.3774 14.4818

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