GENERAL INFO

Title: int7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328100
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C32H34N4O8Pd
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2187.06238281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6496 -1.2669 7.2942 7.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.6228 -242.1075 -246.4543 17.2960 2.2803 -3.1250

JOB |

Energies

Energy Value Units
SCF Done: -2187.06238281 Eh
Zero-point correction 0.620023 Eh
Thermal correction to Energy 0.665689 Eh
Thermal correction to Enthalpy 0.666634 Eh
Thermal correction to Gibbs Free Energy 0.534851 Eh
Sum of electronic and zero-point Energies -2186.442360 Eh
Sum of electronic and thermal Energies -2186.396693 Eh
Sum of electronic and thermal Enthalpies -2186.395749 Eh
Sum of electronic and thermal Free Energies -2186.527532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6497 -1.2669 7.2942 7.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.6229 -242.1075 -246.4542 17.2960 2.2803 -3.1250

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