GENERAL INFO

Title: /template-2/ts3_t2 ts3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236922
Program: Gaussian 16 ES64L-G16RevC.01
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: -3204.99923705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5303 1.0684 1.3609 7.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.8731 -357.0060 -433.2384 -31.3001 -19.2197 -11.1976

JOB |

Energies

Energy Value Units
SCF Done: -3204.99923705 Eh
Zero-point correction 0.863939 Eh
Thermal correction to Energy 0.948713 Eh
Thermal correction to Enthalpy 0.949831 Eh
Thermal correction to Gibbs Free Energy 0.727817 Eh
Sum of electronic and zero-point Energies -3204.135298 Eh
Sum of electronic and thermal Energies -3204.050524 Eh
Sum of electronic and thermal Enthalpies -3204.049406 Eh
Sum of electronic and thermal Free Energies -3204.271420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5303 1.0684 1.3608 7.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.8729 -357.0056 -433.2384 -31.3003 -19.2193 -11.1975

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