GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-13-t1 3q-adjohnphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2180
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H50BO4PPd
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: -2421.84820356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9379 0.3212 0.1286 2.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.5413 -301.5426 -300.5488 8.4747 3.3324 -1.2148

JOB |

Energies

Energy Value Units
SCF Done: -2421.84820356 Eh
Zero-point correction 0.820215 Eh
Thermal correction to Energy 0.864317 Eh
Thermal correction to Enthalpy 0.865261 Eh
Thermal correction to Gibbs Free Energy 0.746245 Eh
Sum of electronic and zero-point Energies -2421.027988 Eh
Sum of electronic and thermal Energies -2420.983887 Eh
Sum of electronic and thermal Enthalpies -2420.982942 Eh
Sum of electronic and thermal Free Energies -2421.101959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9379 0.3212 0.1286 2.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.5415 -301.5427 -300.5488 8.4747 3.3324 -1.2147

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