GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-68-ts-t3ob-2h2o-t4ob 3p-me4tbuxphos-68-ts-t3ob-2h2o-t4ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2194
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C33H60BO6PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2235.64824655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2100 -1.5975 -2.0648 4.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.7215 -273.2638 -282.8112 -1.6278 5.5050 -1.6890

JOB |

Energies

Energy Value Units
SCF Done: -2235.64824655 Eh
Zero-point correction 0.858710 Eh
Thermal correction to Energy 0.911658 Eh
Thermal correction to Enthalpy 0.912602 Eh
Thermal correction to Gibbs Free Energy 0.778462 Eh
Sum of electronic and zero-point Energies -2234.789537 Eh
Sum of electronic and thermal Energies -2234.736588 Eh
Sum of electronic and thermal Enthalpies -2234.735644 Eh
Sum of electronic and thermal Free Energies -2234.869784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2101 -1.5975 -2.0648 4.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.7215 -273.2638 -282.8113 -1.6278 5.5050 -1.6890

JOB |

Energies

Energy Value Units
SCF Done: -2235.64862654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4477 -1.4427 -2.0886 5.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.7091 -273.4674 -283.9066 -2.8790 4.5607 -1.8025

JOB |

Energies

Energy Value Units
SCF Done: -2235.64862654 Eh
Zero-point correction 0.859146 Eh
Thermal correction to Energy 0.912003 Eh
Thermal correction to Enthalpy 0.912947 Eh
Thermal correction to Gibbs Free Energy 0.779384 Eh
Sum of electronic and zero-point Energies -2234.789481 Eh
Sum of electronic and thermal Energies -2234.736624 Eh
Sum of electronic and thermal Enthalpies -2234.735679 Eh
Sum of electronic and thermal Free Energies -2234.869242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4477 -1.4427 -2.0886 5.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.7091 -273.4673 -283.9066 -2.8789 4.5607 -1.8025

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