GENERAL INFO

Title: /3a-pph3/3a-pph3-45-p1-h2o/3a-pph3-45-p1-h2o-opt 3a-pph3-45-p1-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5155
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H40O2P2Pd
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: -2733.96180795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6864 4.4882 0.0715 5.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.9581 -311.9264 -295.5902 -1.5546 -1.8849 9.2307

JOB |

Energies

Energy Value Units
SCF Done: -2733.96180795 Eh
Zero-point correction 0.708673 Eh
Thermal correction to Energy 0.757083 Eh
Thermal correction to Enthalpy 0.758027 Eh
Thermal correction to Gibbs Free Energy 0.623658 Eh
Sum of electronic and zero-point Energies -2733.253134 Eh
Sum of electronic and thermal Energies -2733.204725 Eh
Sum of electronic and thermal Enthalpies -2733.203781 Eh
Sum of electronic and thermal Free Energies -2733.338150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6864 4.4882 0.0714 5.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.9576 -311.9261 -295.5902 -1.5547 -1.8849 9.2308

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