GENERAL INFO

Title: S-int6prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478543
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: -2530.97608723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1608 -1.0168 0.6776 4.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.7001 -286.0147 -308.0975 -9.3605 -0.3552 -6.0515

JOB |

Energies

Energy Value Units
SCF Done: -2530.97608723 Eh
Zero-point correction 0.778211 Eh
Thermal correction to Energy 0.840204 Eh
Thermal correction to Enthalpy 0.841259 Eh
Thermal correction to Gibbs Free Energy 0.676819 Eh
Sum of electronic and zero-point Energies -2530.197876 Eh
Sum of electronic and thermal Energies -2530.135883 Eh
Sum of electronic and thermal Enthalpies -2530.134828 Eh
Sum of electronic and thermal Free Energies -2530.299268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1608 -1.0167 0.6776 4.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.6998 -286.0145 -308.0973 -9.3604 -0.3552 -6.0515

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