GENERAL INFO

Title: R-ts1prime_d_c14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478352
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C50H53N2O12PdNa
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: -3233.70129048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7966 -1.5197 1.0054 3.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.8895 -378.0880 -386.3873 -15.4535 -20.0965 8.7731

JOB |

Energies

Energy Value Units
SCF Done: -3233.70129048 Eh
Zero-point correction 0.952818 Eh
Thermal correction to Energy 1.030934 Eh
Thermal correction to Enthalpy 1.031989 Eh
Thermal correction to Gibbs Free Energy 0.829986 Eh
Sum of electronic and zero-point Energies -3232.748472 Eh
Sum of electronic and thermal Energies -3232.670357 Eh
Sum of electronic and thermal Enthalpies -3232.669302 Eh
Sum of electronic and thermal Free Energies -3232.871305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7966 -1.5197 1.0054 3.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.8894 -378.0876 -386.3871 -15.4536 -20.0966 8.7732

Report data Creative Commons License
This HTML file Creative Commons License