GENERAL INFO

Title: IM5N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472130
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C56H50Cs2NO4P2Pd
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: -3365.73700089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6868 -2.2392 4.8367 22.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.7883 -338.1299 -360.3425 31.4555 -16.3192 43.9239

JOB |

Energies

Energy Value Units
SCF Done: -3365.73700089 Eh
Zero-point correction 0.918071 Eh
Thermal correction to Energy 0.982005 Eh
Thermal correction to Enthalpy 0.982949 Eh
Thermal correction to Gibbs Free Energy 0.806132 Eh
Sum of electronic and zero-point Energies -3364.818930 Eh
Sum of electronic and thermal Energies -3364.754996 Eh
Sum of electronic and thermal Enthalpies -3364.754052 Eh
Sum of electronic and thermal Free Energies -3364.930869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6868 -2.2392 4.8367 22.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.7882 -338.1300 -360.3425 31.4556 -16.3191 43.9239

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