GENERAL INFO

Title: /figureS2 12TS2EnoHTMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319969
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C27H42N3O2Na
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: -1530.68352648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5671 4.9507 -3.7311 6.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2699 -194.2941 -200.7155 -2.1921 -11.2076 0.4104

JOB |

Energies

Energy Value Units
SCF Done: -1530.68352648 Eh
Zero-point correction 0.651192 Eh
Thermal correction to Energy 0.687817 Eh
Thermal correction to Enthalpy 0.688761 Eh
Thermal correction to Gibbs Free Energy 0.581629 Eh
Sum of electronic and zero-point Energies -1530.032334 Eh
Sum of electronic and thermal Energies -1529.995710 Eh
Sum of electronic and thermal Enthalpies -1529.994765 Eh
Sum of electronic and thermal Free Energies -1530.101898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5671 4.9507 -3.7311 6.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2700 -194.2941 -200.7155 -2.1921 -11.2076 0.4104

Report data Creative Commons License
This HTML file Creative Commons License