GENERAL INFO

Title: IM4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472129
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C39H35P2Pd
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: -2314.57892434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3084 -0.7100 -1.6784 1.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7606 -220.7880 -232.7255 -1.4689 -2.5087 -2.8808

JOB |

Energies

Energy Value Units
SCF Done: -2314.57892434 Eh
Zero-point correction 0.627031 Eh
Thermal correction to Energy 0.665544 Eh
Thermal correction to Enthalpy 0.666489 Eh
Thermal correction to Gibbs Free Energy 0.553146 Eh
Sum of electronic and zero-point Energies -2313.951894 Eh
Sum of electronic and thermal Energies -2313.913380 Eh
Sum of electronic and thermal Enthalpies -2313.912436 Eh
Sum of electronic and thermal Free Energies -2314.025778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3084 -0.7100 -1.6784 1.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7606 -220.7880 -232.7256 -1.4690 -2.5087 -2.8808

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