GENERAL INFO

Title: S-ts1prime_i_c9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478531
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C38H38NO9PdNa
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2488.44603728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8059 -3.2684 2.2980 7.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.4740 -269.1159 -291.5490 4.2291 2.0051 -12.5256

JOB |

Energies

Energy Value Units
SCF Done: -2488.44603728 Eh
Zero-point correction 0.689916 Eh
Thermal correction to Energy 0.738563 Eh
Thermal correction to Enthalpy 0.739507 Eh
Thermal correction to Gibbs Free Energy 0.603779 Eh
Sum of electronic and zero-point Energies -2487.756121 Eh
Sum of electronic and thermal Energies -2487.707474 Eh
Sum of electronic and thermal Enthalpies -2487.706530 Eh
Sum of electronic and thermal Free Energies -2487.842258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8059 -3.2683 2.2980 7.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.4741 -269.1160 -291.5491 4.2292 2.0051 -12.5256

Report data Creative Commons License
This HTML file Creative Commons License