GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-37-yb/3j-iprjohnphos-37-yb-opt 3j-iprjohnphos-37-yb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4445
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H36BO5PPd
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: -1956.03402282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6720 -3.7842 2.8025 7.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4298 -221.5264 -229.6498 7.0225 2.1398 5.5567

JOB |

Energies

Energy Value Units
SCF Done: -1956.03402282 Eh
Zero-point correction 0.574587 Eh
Thermal correction to Energy 0.613135 Eh
Thermal correction to Enthalpy 0.614080 Eh
Thermal correction to Gibbs Free Energy 0.505554 Eh
Sum of electronic and zero-point Energies -1955.459436 Eh
Sum of electronic and thermal Energies -1955.420887 Eh
Sum of electronic and thermal Enthalpies -1955.419943 Eh
Sum of electronic and thermal Free Energies -1955.528469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6720 -3.7842 2.8025 7.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4299 -221.5266 -229.6498 7.0224 2.1399 5.5567

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