GENERAL INFO

Title: S-ts4prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478451
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C41H44NO8PdNa
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 333.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2531.01079691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5897 2.7012 -2.6607 5.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.6331 -312.8743 -299.2148 -9.3036 -9.4745 19.5204

JOB |

Energies

Energy Value Units
SCF Done: -2531.01079691 Eh
Zero-point correction 0.774004 Eh
Thermal correction to Energy 0.836166 Eh
Thermal correction to Enthalpy 0.837221 Eh
Thermal correction to Gibbs Free Energy 0.670385 Eh
Sum of electronic and zero-point Energies -2530.236793 Eh
Sum of electronic and thermal Energies -2530.174631 Eh
Sum of electronic and thermal Enthalpies -2530.173576 Eh
Sum of electronic and thermal Free Energies -2530.340412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5897 2.7012 -2.6607 5.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.6331 -312.8743 -299.2148 -9.3036 -9.4745 19.5204

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