GENERAL INFO

Title: /template-2/ts1_t2/c4 ts1c4_FFIAIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236930
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H35N7O5Pd2
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 353.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2859.85551244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2313 2.3121 2.4487 6.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-400.5936 -370.0668 -349.7225 14.0025 -6.9796 9.8859

JOB |

Energies

Energy Value Units
SCF Done: -2859.85551244 Eh
Zero-point correction 0.732495 Eh
Thermal correction to Energy 0.805427 Eh
Thermal correction to Enthalpy 0.806545 Eh
Thermal correction to Gibbs Free Energy 0.613926 Eh
Sum of electronic and zero-point Energies -2859.123018 Eh
Sum of electronic and thermal Energies -2859.050085 Eh
Sum of electronic and thermal Enthalpies -2859.048967 Eh
Sum of electronic and thermal Free Energies -2859.241586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2313 2.3121 2.4487 6.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-400.5938 -370.0671 -349.7224 14.0025 -6.9797 9.8859

JOB |

Energies

Energy Value Units
SCF Done: -2863.03310603 Eh

Energy Value Units
HF -2863.033106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0136 2.6997 3.0661 8.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.5910 -375.6360 -341.4844 19.4007 -15.8024 12.4737

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