GENERAL INFO

Title: R-ts1prime_c_c12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478343
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H34NO7PdNa
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: -2259.71201901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6673 -3.8225 -0.4014 3.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.1072 -301.1617 -260.0535 -3.1763 4.8484 -0.9496

JOB |

Energies

Energy Value Units
SCF Done: -2259.71201901 Eh
Zero-point correction 0.627891 Eh
Thermal correction to Energy 0.679323 Eh
Thermal correction to Enthalpy 0.680378 Eh
Thermal correction to Gibbs Free Energy 0.540261 Eh
Sum of electronic and zero-point Energies -2259.084128 Eh
Sum of electronic and thermal Energies -2259.032696 Eh
Sum of electronic and thermal Enthalpies -2259.031641 Eh
Sum of electronic and thermal Free Energies -2259.171758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6673 -3.8225 -0.4014 3.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.1072 -301.1617 -260.0536 -3.1763 4.8484 -0.9496

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