GENERAL INFO

Title: /3i-xphos/3i-xphos-00-lpdoh2 3i-xphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2422
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C66H102O4P2Pd2
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: -3809.99267713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8846 0.5270 0.4928 1.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-471.8128 -493.0430 -496.1536 -2.5987 -18.0096 -8.8885

JOB |

Energies

Energy Value Units
SCF Done: -3809.99267713 Eh
Zero-point correction 1.511377 Eh
Thermal correction to Energy 1.596753 Eh
Thermal correction to Enthalpy 1.597697 Eh
Thermal correction to Gibbs Free Energy 1.388636 Eh
Sum of electronic and zero-point Energies -3808.481300 Eh
Sum of electronic and thermal Energies -3808.395924 Eh
Sum of electronic and thermal Enthalpies -3808.394980 Eh
Sum of electronic and thermal Free Energies -3808.604041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8846 0.5270 0.4928 1.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-471.8127 -493.0430 -496.1536 -2.5987 -18.0096 -8.8885

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