GENERAL INFO

Title: int8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328099
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: -2187.08502836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6534 -4.1260 7.7364 9.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.6079 -236.4989 -247.6622 27.0799 -13.2381 0.2592

JOB |

Energies

Energy Value Units
SCF Done: -2187.08502836 Eh
Zero-point correction 0.622297 Eh
Thermal correction to Energy 0.667615 Eh
Thermal correction to Enthalpy 0.668559 Eh
Thermal correction to Gibbs Free Energy 0.535948 Eh
Sum of electronic and zero-point Energies -2186.462731 Eh
Sum of electronic and thermal Energies -2186.417413 Eh
Sum of electronic and thermal Enthalpies -2186.416469 Eh
Sum of electronic and thermal Free Energies -2186.549080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6534 -4.1260 7.7364 9.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.6079 -236.4988 -247.6622 27.0799 -13.2381 0.2592

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