GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-00-lpdoh2/3aa-adbrettphos-00-lpdoh2-opt 3aa-adbrettphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5151
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C86H126O8P2Pd2
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: -4885.46260537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3139 -0.3459 0.7354 0.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-542.2913 -630.7968 -649.6370 2.0390 20.5827 0.2242

JOB |

Energies

Energy Value Units
SCF Done: -4885.46260538 Eh
Zero-point correction 1.922902 Eh
Thermal correction to Energy 2.024520 Eh
Thermal correction to Enthalpy 2.025464 Eh
Thermal correction to Gibbs Free Energy 1.791581 Eh
Sum of electronic and zero-point Energies -4883.539704 Eh
Sum of electronic and thermal Energies -4883.438085 Eh
Sum of electronic and thermal Enthalpies -4883.437141 Eh
Sum of electronic and thermal Free Energies -4883.671025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3139 -0.3459 0.7354 0.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-542.2913 -630.7968 -649.6370 2.0390 20.5827 0.2242

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