GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-81-t6ob-1h2o/3y-me4tbuxphos-81-t6ob-1h2o-opt 3y-me4tbuxphos-81-t6ob-1h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3297
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C33H60BO6PPd
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: -2235.67310852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9153 -5.3362 -1.2672 7.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0533 -286.2486 -280.1696 4.0412 10.2811 -3.5859

JOB |

Energies

Energy Value Units
SCF Done: -2235.67310852 Eh
Zero-point correction 0.863045 Eh
Thermal correction to Energy 0.916935 Eh
Thermal correction to Enthalpy 0.917880 Eh
Thermal correction to Gibbs Free Energy 0.782641 Eh
Sum of electronic and zero-point Energies -2234.810063 Eh
Sum of electronic and thermal Energies -2234.756173 Eh
Sum of electronic and thermal Enthalpies -2234.755229 Eh
Sum of electronic and thermal Free Energies -2234.890468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9152 -5.3362 -1.2672 7.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0533 -286.2485 -280.1697 4.0411 10.2811 -3.5858

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