GENERAL INFO

Title: /2g-pcy3/2g-pcy3-00-lpdoh2 2g-pcy3-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2595
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H70O4P2Pd2
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: -2649.74485814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0273 -0.4170 -1.3730 1.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.5873 -316.5207 -318.1810 -13.2524 8.7965 -0.7332

JOB |

Energies

Energy Value Units
SCF Done: -2649.74485814 Eh
Zero-point correction 0.996835 Eh
Thermal correction to Energy 1.049433 Eh
Thermal correction to Enthalpy 1.050377 Eh
Thermal correction to Gibbs Free Energy 0.909120 Eh
Sum of electronic and zero-point Energies -2648.748024 Eh
Sum of electronic and thermal Energies -2648.695425 Eh
Sum of electronic and thermal Enthalpies -2648.694481 Eh
Sum of electronic and thermal Free Energies -2648.835738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0273 -0.4170 -1.3730 1.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.5873 -316.5207 -318.1810 -13.2524 8.7965 -0.7332

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