GENERAL INFO

Title: /3o-davephos/3o-davephos-00-lpdoh2/3o-davephos-00-lpdoh2-opt 3o-davephos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4155
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C52H76N2O4P2Pd2
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: -3371.20310306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4309 1.5954 2.5674 3.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.8600 -414.3592 -414.6401 -9.4732 -8.5115 2.6577

JOB |

Energies

Energy Value Units
SCF Done: -3371.20310306 Eh
Zero-point correction 1.162134 Eh
Thermal correction to Energy 1.229782 Eh
Thermal correction to Enthalpy 1.230726 Eh
Thermal correction to Gibbs Free Energy 1.058608 Eh
Sum of electronic and zero-point Energies -3370.040969 Eh
Sum of electronic and thermal Energies -3369.973321 Eh
Sum of electronic and thermal Enthalpies -3369.972377 Eh
Sum of electronic and thermal Free Energies -3370.144495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4309 1.5955 2.5674 3.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.8600 -414.3594 -414.6401 -9.4730 -8.5115 2.6577

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