GENERAL INFO

Title: R-int1prime_i_c8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478455
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: -2488.45262804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7763 2.4485 -3.5142 5.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.9709 -301.5688 -262.0782 -1.6880 6.9005 -20.4858

JOB |

Energies

Energy Value Units
SCF Done: -2488.45262804 Eh
Zero-point correction 0.696524 Eh
Thermal correction to Energy 0.755992 Eh
Thermal correction to Enthalpy 0.757047 Eh
Thermal correction to Gibbs Free Energy 0.595854 Eh
Sum of electronic and zero-point Energies -2487.756104 Eh
Sum of electronic and thermal Energies -2487.696636 Eh
Sum of electronic and thermal Enthalpies -2487.695581 Eh
Sum of electronic and thermal Free Energies -2487.856774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7762 2.4485 -3.5142 5.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.9710 -301.5689 -262.0782 -1.6880 6.9006 -20.4857

Report data Creative Commons License
This HTML file Creative Commons License