GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-00-lpdoh2 3q-adjohnphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2192
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C64H82O4P2Pd2
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: -3721.99316067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2120 0.0959 -1.1089 1.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.1428 -479.3906 -462.3971 13.5211 5.5404 7.0681

JOB |

Energies

Energy Value Units
SCF Done: -3721.99316067 Eh
Zero-point correction 1.303808 Eh
Thermal correction to Energy 1.369848 Eh
Thermal correction to Enthalpy 1.370792 Eh
Thermal correction to Gibbs Free Energy 1.205405 Eh
Sum of electronic and zero-point Energies -3720.689353 Eh
Sum of electronic and thermal Energies -3720.623313 Eh
Sum of electronic and thermal Enthalpies -3720.622368 Eh
Sum of electronic and thermal Free Energies -3720.787756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2120 0.0959 -1.1089 1.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.1429 -479.3906 -462.3971 13.5211 5.5403 7.0681

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