GENERAL INFO

Title: ts14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337407
Program: Gaussian 16 ES64L-G16RevC.01
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

JOB |

Energies

Energy Value Units
SCF Done: -1116.34665759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4588 -1.9434 -0.0710 2.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6685 -75.4097 -135.8835 -11.2280 0.6362 -2.9388

JOB |

Energies

Energy Value Units
SCF Done: -1116.34665759 Eh
Zero-point correction 0.310964 Eh
Thermal correction to Energy 0.331592 Eh
Thermal correction to Enthalpy 0.332536 Eh
Thermal correction to Gibbs Free Energy 0.259496 Eh
Sum of electronic and zero-point Energies -1116.035693 Eh
Sum of electronic and thermal Energies -1116.015066 Eh
Sum of electronic and thermal Enthalpies -1116.014122 Eh
Sum of electronic and thermal Free Energies -1116.087162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4588 -1.9434 -0.0710 2.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6685 -75.4097 -135.8835 -11.2280 0.6362 -2.9388

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