GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-11-c4/9b-cptjohnphos-11-c4-opt 9b-cptjohnphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3151
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H37O2PPd
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: -1858.52565647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8618 -3.0496 4.2971 5.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9924 -230.7351 -236.9177 2.4094 5.4439 4.3133

JOB |

Energies

Energy Value Units
SCF Done: -1858.52565647 Eh
Zero-point correction 0.597780 Eh
Thermal correction to Energy 0.633072 Eh
Thermal correction to Enthalpy 0.634016 Eh
Thermal correction to Gibbs Free Energy 0.531231 Eh
Sum of electronic and zero-point Energies -1857.927877 Eh
Sum of electronic and thermal Energies -1857.892585 Eh
Sum of electronic and thermal Enthalpies -1857.891641 Eh
Sum of electronic and thermal Free Energies -1857.994425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8618 -3.0496 4.2970 5.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9922 -230.7349 -236.9177 2.4093 5.4438 4.3133

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