GENERAL INFO

Title: /template-2/ts2_t2 ts2_c4_BFINIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236924
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C53H43N7O7Pd2
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: -3204.99121636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4491 -5.3513 -6.0633 8.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.8553 -363.3738 -428.7301 -36.2716 -32.8176 0.8345

JOB |

Energies

Energy Value Units
SCF Done: -3204.99121637 Eh
Zero-point correction 0.864150 Eh
Thermal correction to Energy 0.948415 Eh
Thermal correction to Enthalpy 0.949533 Eh
Thermal correction to Gibbs Free Energy 0.733325 Eh
Sum of electronic and zero-point Energies -3204.127067 Eh
Sum of electronic and thermal Energies -3204.042801 Eh
Sum of electronic and thermal Enthalpies -3204.041683 Eh
Sum of electronic and thermal Free Energies -3204.257891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4491 -5.3513 -6.0633 8.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.8551 -363.3732 -428.7301 -36.2714 -32.8177 0.8343

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