GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-01-rxt 9b-cptjohnphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/635
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H38BO4PPd
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: -2034.26631146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7656 -1.1058 2.3286 4.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3365 -238.4127 -247.9315 2.8620 3.2248 -5.5179

JOB |

Energies

Energy Value Units
SCF Done: -2034.26631146 Eh
Zero-point correction 0.621454 Eh
Thermal correction to Energy 0.660131 Eh
Thermal correction to Enthalpy 0.661075 Eh
Thermal correction to Gibbs Free Energy 0.549658 Eh
Sum of electronic and zero-point Energies -2033.644858 Eh
Sum of electronic and thermal Energies -2033.606180 Eh
Sum of electronic and thermal Enthalpies -2033.605236 Eh
Sum of electronic and thermal Free Energies -2033.716654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7656 -1.1059 2.3286 4.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3365 -238.4127 -247.9314 2.8619 3.2249 -5.5179

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