GENERAL INFO

Title: _1-2_transition_state_Optimization_and_Frequencies_part2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: C 32 H 26 N 2 O 3
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1568.60218870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2469 4.8033 -2.9837 5.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5780 -231.5771 -206.6021 -8.9500 3.9126 8.6285

JOB |

Energies

Energy Value Units
SCF Done: -1568.60218870 Eh
Zero-point correction 0.506348 Eh
Thermal correction to Energy 0.536259 Eh
Thermal correction to Enthalpy 0.537203 Eh
Thermal correction to Gibbs Free Energy 0.446313 Eh
Sum of electronic and zero-point Energies -1568.095841 Eh
Sum of electronic and thermal Energies -1568.065930 Eh
Sum of electronic and thermal Enthalpies -1568.064985 Eh
Sum of electronic and thermal Free Energies -1568.155876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3143 4.8353 -2.7233 5.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9365 -231.3868 -205.8596 -9.6174 3.5570 7.2865

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