GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-00-lpdoh2/3g-ptbu2cy-00-lpdoh2-opt 3g-ptbu2cy-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4721
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H62O4P2Pd2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -2340.60940657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4245 -0.5066 0.5682 0.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.8429 -267.9235 -280.7965 -4.1562 13.4943 5.1078

JOB |

Energies

Energy Value Units
SCF Done: -2340.60940657 Eh
Zero-point correction 0.848313 Eh
Thermal correction to Energy 0.898079 Eh
Thermal correction to Enthalpy 0.899023 Eh
Thermal correction to Gibbs Free Energy 0.770760 Eh
Sum of electronic and zero-point Energies -2339.761093 Eh
Sum of electronic and thermal Energies -2339.711328 Eh
Sum of electronic and thermal Enthalpies -2339.710384 Eh
Sum of electronic and thermal Free Energies -2339.838646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4245 -0.5066 0.5682 0.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.8430 -267.9235 -280.7966 -4.1562 13.4944 5.1078

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