GENERAL INFO

Title: R-int2prime_i
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478457
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: -2488.46551115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2154 4.7975 -3.8409 8.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.8015 -310.2426 -279.2284 -11.8649 18.3152 -15.4093

JOB |

Energies

Energy Value Units
SCF Done: -2488.46551115 Eh
Zero-point correction 0.697247 Eh
Thermal correction to Energy 0.756814 Eh
Thermal correction to Enthalpy 0.757869 Eh
Thermal correction to Gibbs Free Energy 0.596715 Eh
Sum of electronic and zero-point Energies -2487.768264 Eh
Sum of electronic and thermal Energies -2487.708697 Eh
Sum of electronic and thermal Enthalpies -2487.707642 Eh
Sum of electronic and thermal Free Energies -2487.868796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2155 4.7976 -3.8409 8.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.8014 -310.2427 -279.2283 -11.8649 18.3152 -15.4093

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