GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-00-lpdoh2/3f-pcy2tbu-00-lpdoh2-opt 3f-pcy2tbu-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4775
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H66O4P2Pd2
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: -2495.17723699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4846 0.5350 1.3984 2.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.2072 -295.2346 -305.0625 -1.9922 -7.9337 0.8007

JOB |

Energies

Energy Value Units
SCF Done: -2495.17723699 Eh
Zero-point correction 0.922646 Eh
Thermal correction to Energy 0.973757 Eh
Thermal correction to Enthalpy 0.974702 Eh
Thermal correction to Gibbs Free Energy 0.840062 Eh
Sum of electronic and zero-point Energies -2494.254591 Eh
Sum of electronic and thermal Energies -2494.203480 Eh
Sum of electronic and thermal Enthalpies -2494.202535 Eh
Sum of electronic and thermal Free Energies -2494.337175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4846 0.5350 1.3985 2.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.2072 -295.2346 -305.0624 -1.9921 -7.9336 0.8006

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