GENERAL INFO

Title: S-int4prime_d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478449
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C41H44NO8PdNa
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: -2531.02994308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2126 -1.5606 -4.1323 7.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.7349 -292.7790 -304.4853 30.1416 9.3315 -12.0018

JOB |

Energies

Energy Value Units
SCF Done: -2531.02994308 Eh
Zero-point correction 0.778762 Eh
Thermal correction to Energy 0.840517 Eh
Thermal correction to Enthalpy 0.841572 Eh
Thermal correction to Gibbs Free Energy 0.677008 Eh
Sum of electronic and zero-point Energies -2530.251181 Eh
Sum of electronic and thermal Energies -2530.189426 Eh
Sum of electronic and thermal Enthalpies -2530.188371 Eh
Sum of electronic and thermal Free Energies -2530.352935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2126 -1.5606 -4.1323 7.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.7350 -292.7791 -304.4854 30.1416 9.3315 -12.0018

Report data Creative Commons License
This HTML file Creative Commons License