GENERAL INFO

Title: /Other_trials/Figure_S9 TS1prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216414
Program: Gaussian 09 EM64L-G09RevB.01
Author: Soysal, Esra Nur
Formula: C22H29N2O5
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4987 4.8852 4.1413 17.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4421 -139.5433 -160.6135 7.8789 -2.9776 -1.5213

JOB |

Energies

Energy Value Units
Zero-point correction 0.493808 Eh
Thermal correction to Energy 0.520779 Eh
Thermal correction to Enthalpy 0.521723 Eh
Thermal correction to Gibbs Free Energy 0.437681 Eh
Sum of electronic and zero-point Energies -1340.495697 Eh
Sum of electronic and thermal Energies -1340.468727 Eh
Sum of electronic and thermal Enthalpies -1340.467783 Eh
Sum of electronic and thermal Free Energies -1340.551825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4987 4.8852 4.1413 17.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4421 -139.5433 -160.6135 7.8789 -2.9776 -1.5213

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