GENERAL INFO

Title: IM3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472127
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C41H38O2P2Pd
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: -2542.79347393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8715 11.6392 3.1543 13.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.1526 -286.9550 -269.6162 14.2350 10.5048 -14.9792

JOB |

Energies

Energy Value Units
SCF Done: -2542.79347393 Eh
Zero-point correction 0.677068 Eh
Thermal correction to Energy 0.721543 Eh
Thermal correction to Enthalpy 0.722487 Eh
Thermal correction to Gibbs Free Energy 0.594923 Eh
Sum of electronic and zero-point Energies -2542.116406 Eh
Sum of electronic and thermal Energies -2542.071931 Eh
Sum of electronic and thermal Enthalpies -2542.070987 Eh
Sum of electronic and thermal Free Energies -2542.198551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8715 11.6392 3.1543 13.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.1526 -286.9550 -269.6162 14.2350 10.5048 -14.9792

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