GENERAL INFO

Title: 21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248801
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C41H39IP2Pd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -2407.07507362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5987 -2.1215 3.8151 9.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.6799 -281.7076 -300.1874 0.0978 -3.4221 -1.0334

JOB |

Energies

Energy Value Units
SCF Done: -2407.07507362 Eh
Zero-point correction 0.685487 Eh
Thermal correction to Energy 0.727692 Eh
Thermal correction to Enthalpy 0.728637 Eh
Thermal correction to Gibbs Free Energy 0.606607 Eh
Sum of electronic and zero-point Energies -2406.389587 Eh
Sum of electronic and thermal Energies -2406.347381 Eh
Sum of electronic and thermal Enthalpies -2406.346437 Eh
Sum of electronic and thermal Free Energies -2406.468467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5986 -2.1215 3.8151 9.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.6802 -281.7079 -300.1875 0.0979 -3.4221 -1.0333

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