GENERAL INFO

Title: /Other_trials/Figure_S11 TS(A2_A2-a)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216408
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
6.5727 0.1192 4.4307 7.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9481 -119.4165 -154.4123 -16.0873 9.1752 8.3971

JOB |

Energies

Energy Value Units
Zero-point correction 0.471151 Eh
Thermal correction to Energy 0.494369 Eh
Thermal correction to Enthalpy 0.495313 Eh
Thermal correction to Gibbs Free Energy 0.420248 Eh
Sum of electronic and zero-point Energies -1264.091329 Eh
Sum of electronic and thermal Energies -1264.068111 Eh
Sum of electronic and thermal Enthalpies -1264.067166 Eh
Sum of electronic and thermal Free Energies -1264.142232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5727 0.1192 4.4307 7.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9481 -119.4165 -154.4123 -16.0873 9.1752 8.3971

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