GENERAL INFO

Title: PdOAc2_mono_mn15bs1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478332
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C4H6O4Pd
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 353.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -583.809930428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0001 -0.0010 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5742 -73.5836 -63.2491 -0.0005 0.8261 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -583.809930428 Eh
Zero-point correction 0.104324 Eh
Thermal correction to Energy 0.118034 Eh
Thermal correction to Enthalpy 0.119151 Eh
Thermal correction to Gibbs Free Energy 0.056401 Eh
Sum of electronic and zero-point Energies -583.705607 Eh
Sum of electronic and thermal Energies -583.691897 Eh
Sum of electronic and thermal Enthalpies -583.690779 Eh
Sum of electronic and thermal Free Energies -583.753529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0001 -0.0010 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5742 -73.5836 -63.2491 -0.0005 0.8261 -0.0000

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