GENERAL INFO

Title: S-int3prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478447
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: -2531.02638111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0891 -5.2516 3.7531 7.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9731 -306.0174 -304.9102 16.3546 -2.0209 4.4357

JOB |

Energies

Energy Value Units
SCF Done: -2531.02638111 Eh
Zero-point correction 0.776693 Eh
Thermal correction to Energy 0.839587 Eh
Thermal correction to Enthalpy 0.840642 Eh
Thermal correction to Gibbs Free Energy 0.674281 Eh
Sum of electronic and zero-point Energies -2530.249688 Eh
Sum of electronic and thermal Energies -2530.186794 Eh
Sum of electronic and thermal Enthalpies -2530.185739 Eh
Sum of electronic and thermal Free Energies -2530.352100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0891 -5.2516 3.7531 7.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9731 -306.0175 -304.9102 16.3546 -2.0210 4.4357

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