GENERAL INFO

Title: im5_dimer_prets
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314049
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C74H76P4Pd2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -4480.81716025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0052 -2.2282 1.4344 4.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.5740 -476.8387 -521.4299 11.3079 -40.9084 8.4208

JOB |

Energies

Energy Value Units
SCF Done: -4480.81716025 Eh
Zero-point correction 1.293446 Eh
Thermal correction to Energy 1.370934 Eh
Thermal correction to Enthalpy 1.371878 Eh
Thermal correction to Gibbs Free Energy 1.172721 Eh
Sum of electronic and zero-point Energies -4479.523715 Eh
Sum of electronic and thermal Energies -4479.446226 Eh
Sum of electronic and thermal Enthalpies -4479.445282 Eh
Sum of electronic and thermal Free Energies -4479.644439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0052 -2.2283 1.4344 4.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.5732 -476.8381 -521.4297 11.3080 -40.9082 8.4208

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