GENERAL INFO

Title: TS1C_dimer_PMDETA_arm_Na_TMP_H_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479509
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C43H90N8Na2
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: -2454.88569420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6185 -3.7892 -1.0211 4.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.7007 -323.0198 -347.1455 20.2003 -9.3321 -10.3783

JOB |

Energies

Energy Value Units
SCF Done: -2454.88569420 Eh
Zero-point correction 1.313513 Eh
Thermal correction to Energy 1.379002 Eh
Thermal correction to Enthalpy 1.379946 Eh
Thermal correction to Gibbs Free Energy 1.215389 Eh
Sum of electronic and zero-point Energies -2453.572181 Eh
Sum of electronic and thermal Energies -2453.506692 Eh
Sum of electronic and thermal Enthalpies -2453.505748 Eh
Sum of electronic and thermal Free Energies -2453.670305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6185 -3.7892 -1.0212 4.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.7006 -323.0195 -347.1454 20.2002 -9.3321 -10.3784

Report data Creative Commons License
This HTML file Creative Commons License