GENERAL INFO

Title: IM3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493253
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William: Tantillo, Dean
Formula: C55H52NO2P2Pd
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3138.25983753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9835 3.4886 -1.8665 5.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.9130 -344.0013 -311.0156 -16.7372 4.6895 2.7223

JOB |

Energies

Energy Value Units
SCF Done: -3138.25983753 Eh
Zero-point correction 0.935022 Eh
Thermal correction to Energy 0.989615 Eh
Thermal correction to Enthalpy 0.990559 Eh
Thermal correction to Gibbs Free Energy 0.844045 Eh
Sum of electronic and zero-point Energies -3137.324816 Eh
Sum of electronic and thermal Energies -3137.270223 Eh
Sum of electronic and thermal Enthalpies -3137.269279 Eh
Sum of electronic and thermal Free Energies -3137.415793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9835 3.4885 -1.8665 5.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.9127 -344.0012 -311.0154 -16.7372 4.6895 2.7223

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