GENERAL INFO

Title: IM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493249
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C36H30P2Pd
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: -2197.58445533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0946 -0.0401 0.0210 0.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6889 -208.4098 -228.2070 9.4922 1.1395 3.0234

JOB |

Energies

Energy Value Units
SCF Done: -2197.58445533 Eh
Zero-point correction 0.553202 Eh
Thermal correction to Energy 0.588992 Eh
Thermal correction to Enthalpy 0.589936 Eh
Thermal correction to Gibbs Free Energy 0.473582 Eh
Sum of electronic and zero-point Energies -2197.031254 Eh
Sum of electronic and thermal Energies -2196.995463 Eh
Sum of electronic and thermal Enthalpies -2196.994519 Eh
Sum of electronic and thermal Free Energies -2197.110873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0946 -0.0401 0.0210 0.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6889 -208.4098 -228.2070 9.4922 1.1395 3.0234

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