GENERAL INFO

Title: /template-1/ts3-a ts3a_BFINIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236844
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C51H39N7O7Pd2
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: -3126.54095681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8197 1.8664 1.1405 9.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.9740 -339.5487 -420.6919 -36.6022 -21.1229 -10.6817

JOB |

Energies

Energy Value Units
SCF Done: -3126.54095681 Eh
Zero-point correction 0.805654 Eh
Thermal correction to Energy 0.886745 Eh
Thermal correction to Enthalpy 0.887863 Eh
Thermal correction to Gibbs Free Energy 0.672221 Eh
Sum of electronic and zero-point Energies -3125.735303 Eh
Sum of electronic and thermal Energies -3125.654212 Eh
Sum of electronic and thermal Enthalpies -3125.653094 Eh
Sum of electronic and thermal Free Energies -3125.868736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8197 1.8664 1.1405 9.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.9733 -339.5487 -420.6918 -36.6023 -21.1231 -10.6817

Report data Creative Commons License
This HTML file Creative Commons License