GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-03-c1/3j-iprjohnphos-03-c1-opt 3j-iprjohnphos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4499
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H34BO4PPd
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: -1879.72125550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2076 -0.3932 0.4028 7.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8880 -218.0049 -219.7036 -6.6357 -0.4373 8.3622

JOB |

Energies

Energy Value Units
SCF Done: -1879.72125550 Eh
Zero-point correction 0.549322 Eh
Thermal correction to Energy 0.586194 Eh
Thermal correction to Enthalpy 0.587138 Eh
Thermal correction to Gibbs Free Energy 0.484036 Eh
Sum of electronic and zero-point Energies -1879.171934 Eh
Sum of electronic and thermal Energies -1879.135062 Eh
Sum of electronic and thermal Enthalpies -1879.134118 Eh
Sum of electronic and thermal Free Energies -1879.237220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2076 -0.3931 0.4028 7.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8879 -218.0049 -219.7036 -6.6357 -0.4373 8.3622

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