GENERAL INFO

Title: IM6N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472132
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: -3365.79035711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7015 5.8080 1.3046 14.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.4440 -336.3819 -374.4795 43.4018 -6.0974 44.5052

JOB |

Energies

Energy Value Units
SCF Done: -3365.79035711 Eh
Zero-point correction 0.919931 Eh
Thermal correction to Energy 0.983063 Eh
Thermal correction to Enthalpy 0.984008 Eh
Thermal correction to Gibbs Free Energy 0.809917 Eh
Sum of electronic and zero-point Energies -3364.870426 Eh
Sum of electronic and thermal Energies -3364.807294 Eh
Sum of electronic and thermal Enthalpies -3364.806350 Eh
Sum of electronic and thermal Free Energies -3364.980441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7015 5.8080 1.3046 14.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.4440 -336.3819 -374.4795 43.4019 -6.0974 44.5052

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