GENERAL INFO

Title: TS1A_PMDETA_arm_out1_Na_TMP_H_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479511
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: -1363.16711309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5618 -5.7925 -0.3067 7.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2039 -198.8946 -185.2510 2.5946 -0.1452 2.3501

JOB |

Energies

Energy Value Units
SCF Done: -1363.16711309 Eh
Zero-point correction 0.718223 Eh
Thermal correction to Energy 0.753868 Eh
Thermal correction to Enthalpy 0.754813 Eh
Thermal correction to Gibbs Free Energy 0.652110 Eh
Sum of electronic and zero-point Energies -1362.448890 Eh
Sum of electronic and thermal Energies -1362.413245 Eh
Sum of electronic and thermal Enthalpies -1362.412300 Eh
Sum of electronic and thermal Free Energies -1362.515003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5618 -5.7925 -0.3067 7.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2039 -198.8946 -185.2510 2.5946 -0.1452 2.3501

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