GENERAL INFO

Title: S-ts1prime_c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478350
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: -2259.70825587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2799 1.7670 0.4519 3.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.1905 -269.6509 -265.8516 -13.8908 -11.2674 -1.0159

JOB |

Energies

Energy Value Units
SCF Done: -2259.70825587 Eh
Zero-point correction 0.628124 Eh
Thermal correction to Energy 0.679817 Eh
Thermal correction to Enthalpy 0.680872 Eh
Thermal correction to Gibbs Free Energy 0.537511 Eh
Sum of electronic and zero-point Energies -2259.080132 Eh
Sum of electronic and thermal Energies -2259.028439 Eh
Sum of electronic and thermal Enthalpies -2259.027384 Eh
Sum of electronic and thermal Free Energies -2259.170744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2799 1.7670 0.4519 3.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.1904 -269.6509 -265.8516 -13.8907 -11.2674 -1.0159

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