GENERAL INFO

Title: R-ts1_j_c4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478474
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C33H38NO9PdNa
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: -2298.27592134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2081 2.9555 4.5328 5.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.8968 -233.3109 -256.8715 -12.1597 2.0937 8.7803

JOB |

Energies

Energy Value Units
SCF Done: -2298.27592134 Eh
Zero-point correction 0.656375 Eh
Thermal correction to Energy 0.713147 Eh
Thermal correction to Enthalpy 0.714202 Eh
Thermal correction to Gibbs Free Energy 0.559532 Eh
Sum of electronic and zero-point Energies -2297.619546 Eh
Sum of electronic and thermal Energies -2297.562774 Eh
Sum of electronic and thermal Enthalpies -2297.561719 Eh
Sum of electronic and thermal Free Energies -2297.716389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2080 2.9555 4.5328 5.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.8969 -233.3109 -256.8715 -12.1597 2.0937 8.7803

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