GENERAL INFO

Title: /3b-phjohnphos/3b-phjohnphos-03-c1 3b-phjohnphos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1469
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H30BO4PPd
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: -2105.54038433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3735 2.2931 -5.1428 7.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3262 -232.6213 -253.4256 -8.4294 1.8223 2.1379

JOB |

Energies

Energy Value Units
SCF Done: -2105.54038433 Eh
Zero-point correction 0.543242 Eh
Thermal correction to Energy 0.581235 Eh
Thermal correction to Enthalpy 0.582179 Eh
Thermal correction to Gibbs Free Energy 0.473584 Eh
Sum of electronic and zero-point Energies -2104.997143 Eh
Sum of electronic and thermal Energies -2104.959150 Eh
Sum of electronic and thermal Enthalpies -2104.958206 Eh
Sum of electronic and thermal Free Energies -2105.066801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3735 2.2931 -5.1428 7.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3262 -232.6212 -253.4255 -8.4294 1.8223 2.1380

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