GENERAL INFO

Title: IM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472123
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
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: -2197.59770829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0846 -0.0312 -0.0082 0.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8233 -208.8776 -228.4939 9.3592 1.0588 2.9962

JOB |

Energies

Energy Value Units
SCF Done: -2197.59770829 Eh
Zero-point correction 0.553070 Eh
Thermal correction to Energy 0.588864 Eh
Thermal correction to Enthalpy 0.589808 Eh
Thermal correction to Gibbs Free Energy 0.473094 Eh
Sum of electronic and zero-point Energies -2197.044639 Eh
Sum of electronic and thermal Energies -2197.008844 Eh
Sum of electronic and thermal Enthalpies -2197.007900 Eh
Sum of electronic and thermal Free Energies -2197.124615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0846 -0.0312 -0.0082 0.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8232 -208.8776 -228.4939 9.3592 1.0588 2.9962

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