GENERAL INFO

Title: /template-1/ts1/c5 ts1_FFONIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236873
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C46H31N7O5Pd2
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: -2781.39963770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3838 -0.5597 0.8394 1.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.1268 -334.1638 -361.5712 -37.3662 -35.8563 -34.9089

JOB |

Energies

Energy Value Units
SCF Done: -2781.39963770 Eh
Zero-point correction 0.677437 Eh
Thermal correction to Energy 0.745968 Eh
Thermal correction to Enthalpy 0.747086 Eh
Thermal correction to Gibbs Free Energy 0.565321 Eh
Sum of electronic and zero-point Energies -2780.722201 Eh
Sum of electronic and thermal Energies -2780.653670 Eh
Sum of electronic and thermal Enthalpies -2780.652552 Eh
Sum of electronic and thermal Free Energies -2780.834317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3838 -0.5598 0.8395 1.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.1272 -334.1640 -361.5713 -37.3662 -35.8561 -34.9090

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