GENERAL INFO

Title: R-int7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478551
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: -2530.99976715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1531 -2.2458 -0.0413 3.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.4117 -311.0826 -309.1051 -0.9671 -17.1888 -1.6712

JOB |

Energies

Energy Value Units
SCF Done: -2530.99976715 Eh
Zero-point correction 0.778923 Eh
Thermal correction to Energy 0.839905 Eh
Thermal correction to Enthalpy 0.840960 Eh
Thermal correction to Gibbs Free Energy 0.680585 Eh
Sum of electronic and zero-point Energies -2530.220844 Eh
Sum of electronic and thermal Energies -2530.159862 Eh
Sum of electronic and thermal Enthalpies -2530.158807 Eh
Sum of electronic and thermal Free Energies -2530.319183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1531 -2.2457 -0.0413 3.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.4117 -311.0827 -309.1051 -0.9671 -17.1888 -1.6712

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