GENERAL INFO

Title: S-int2prime_i
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478446
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C38H38NO9PdNa
Calculation type: Geometry optimization Minimum
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: -2488.46447371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9452 1.6992 -5.9822 7.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0445 -277.8845 -277.9551 -7.6803 -6.8617 -10.0896

JOB |

Energies

Energy Value Units
SCF Done: -2488.46447371 Eh
Zero-point correction 0.696646 Eh
Thermal correction to Energy 0.756250 Eh
Thermal correction to Enthalpy 0.757305 Eh
Thermal correction to Gibbs Free Energy 0.594888 Eh
Sum of electronic and zero-point Energies -2487.767828 Eh
Sum of electronic and thermal Energies -2487.708224 Eh
Sum of electronic and thermal Enthalpies -2487.707169 Eh
Sum of electronic and thermal Free Energies -2487.869586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9452 1.6993 -5.9822 7.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0445 -277.8845 -277.9552 -7.6803 -6.8617 -10.0896

Report data Creative Commons License
This HTML file Creative Commons License