GENERAL INFO

Title: /Other_trials/Figure_S11 TS_(A2-c_A2-d)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216407
Program: Gaussian 09 EM64L-G09RevB.01
Author: Soysal, Esra Nur
Formula: C22H27N2O4
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
-7.2311 -2.2564 4.9721 9.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6018 -113.6887 -155.5029 -6.0870 -12.2637 -2.5198

JOB |

Energies

Energy Value Units
Zero-point correction 0.469161 Eh
Thermal correction to Energy 0.493791 Eh
Thermal correction to Enthalpy 0.494735 Eh
Thermal correction to Gibbs Free Energy 0.415581 Eh
Sum of electronic and zero-point Energies -1264.089170 Eh
Sum of electronic and thermal Energies -1264.064540 Eh
Sum of electronic and thermal Enthalpies -1264.063596 Eh
Sum of electronic and thermal Free Energies -1264.142750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2311 -2.2564 4.9721 9.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6018 -113.6887 -155.5029 -6.0870 -12.2637 -2.5198

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