GENERAL INFO

Title: /2k-pad3/2k-pad3-00-lpdoh2 2k-pad3-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2550
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C60H94O4P2Pd2
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: -3577.04609986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0077 0.0153 -0.4056 0.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.9911 -471.2495 -455.0692 -9.1461 -0.2288 -0.2085

JOB |

Energies

Energy Value Units
SCF Done: -3577.04609986 Eh
Zero-point correction 1.425477 Eh
Thermal correction to Energy 1.487330 Eh
Thermal correction to Enthalpy 1.488274 Eh
Thermal correction to Gibbs Free Energy 1.335536 Eh
Sum of electronic and zero-point Energies -3575.620623 Eh
Sum of electronic and thermal Energies -3575.558770 Eh
Sum of electronic and thermal Enthalpies -3575.557826 Eh
Sum of electronic and thermal Free Energies -3575.710563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0078 0.0153 -0.4055 0.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.9910 -471.2495 -455.0691 -9.1461 -0.2288 -0.2085

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