GENERAL INFO

Title: RS-ts8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478640
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H42NO8PdNa
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: -2339.55961545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6618 2.0531 -2.3831 3.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.9665 -279.2263 -297.7152 16.9710 9.7287 -12.1920

JOB |

Energies

Energy Value Units
SCF Done: -2339.55961545 Eh
Zero-point correction 0.718710 Eh
Thermal correction to Energy 0.778512 Eh
Thermal correction to Enthalpy 0.779567 Eh
Thermal correction to Gibbs Free Energy 0.616434 Eh
Sum of electronic and zero-point Energies -2338.840906 Eh
Sum of electronic and thermal Energies -2338.781104 Eh
Sum of electronic and thermal Enthalpies -2338.780049 Eh
Sum of electronic and thermal Free Energies -2338.943182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6618 2.0531 -2.3831 3.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.9665 -279.2264 -297.7152 16.9710 9.7287 -12.1920

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