GENERAL INFO

Title: TS1B_PMDETA_arm_out2_Na_TMP_H_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479512
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: -1363.17263871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6158 -4.2196 1.2072 7.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4137 -201.4930 -182.5342 0.9478 -3.9533 -3.6789

JOB |

Energies

Energy Value Units
SCF Done: -1363.17263871 Eh
Zero-point correction 0.718635 Eh
Thermal correction to Energy 0.753981 Eh
Thermal correction to Enthalpy 0.754925 Eh
Thermal correction to Gibbs Free Energy 0.653354 Eh
Sum of electronic and zero-point Energies -1362.454004 Eh
Sum of electronic and thermal Energies -1362.418658 Eh
Sum of electronic and thermal Enthalpies -1362.417713 Eh
Sum of electronic and thermal Free Energies -1362.519285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6158 -4.2196 1.2072 7.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4137 -201.4929 -182.5342 0.9478 -3.9533 -3.6789

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