GENERAL INFO

Title: TS1_PMDETA_Na_TMP_H_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479515
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C25H49N4Na
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
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: -1363.17600942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3020 8.0679 -1.0291 8.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7046 -194.3083 -185.8283 -7.1474 -1.6096 4.2604

JOB |

Energies

Energy Value Units
SCF Done: -1363.17600942 Eh
Zero-point correction 0.719043 Eh
Thermal correction to Energy 0.754015 Eh
Thermal correction to Enthalpy 0.754959 Eh
Thermal correction to Gibbs Free Energy 0.655923 Eh
Sum of electronic and zero-point Energies -1362.456967 Eh
Sum of electronic and thermal Energies -1362.421995 Eh
Sum of electronic and thermal Enthalpies -1362.421050 Eh
Sum of electronic and thermal Free Energies -1362.520086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3020 8.0679 -1.0291 8.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7046 -194.3083 -185.8283 -7.1474 -1.6096 4.2604

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