GENERAL INFO

Title: R-ts1prime_c_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478341
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: -2259.71277667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3452 -1.5258 -0.7548 1.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.6213 -272.3522 -273.8403 6.2053 -6.3993 -17.7512

JOB |

Energies

Energy Value Units
SCF Done: -2259.71277667 Eh
Zero-point correction 0.628516 Eh
Thermal correction to Energy 0.680144 Eh
Thermal correction to Enthalpy 0.681199 Eh
Thermal correction to Gibbs Free Energy 0.539174 Eh
Sum of electronic and zero-point Energies -2259.084261 Eh
Sum of electronic and thermal Energies -2259.032633 Eh
Sum of electronic and thermal Enthalpies -2259.031578 Eh
Sum of electronic and thermal Free Energies -2259.173603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3452 -1.5258 -0.7548 1.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.6214 -272.3522 -273.8405 6.2053 -6.3993 -17.7511

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