GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-08-c3-boh3/3k-phjohnphos-08-c3-boh3-opt 3k-phjohnphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4409
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H32BO5PPd
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: -2181.89756128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7107 4.3322 0.8828 4.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.9640 -252.6134 -242.2139 2.5969 -0.2399 -3.3048

JOB |

Energies

Energy Value Units
SCF Done: -2181.89756128 Eh
Zero-point correction 0.569255 Eh
Thermal correction to Energy 0.609352 Eh
Thermal correction to Enthalpy 0.610296 Eh
Thermal correction to Gibbs Free Energy 0.494820 Eh
Sum of electronic and zero-point Energies -2181.328306 Eh
Sum of electronic and thermal Energies -2181.288209 Eh
Sum of electronic and thermal Enthalpies -2181.287265 Eh
Sum of electronic and thermal Free Energies -2181.402741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7107 4.3322 0.8828 4.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.9640 -252.6133 -242.2139 2.5969 -0.2399 -3.3048

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