GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-24-t5/3t-tbujohnphos-24-t5-opt 3t-tbujohnphos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3813
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H40BO5PPd
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: -2034.47442609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7733 1.4791 2.2188 3.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.8314 -245.5698 -239.3867 -3.2259 -4.6283 0.3167

JOB |

Energies

Energy Value Units
SCF Done: -2034.47525680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4420 1.5915 2.5135 3.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0857 -246.5850 -239.8003 -4.5946 -6.1088 -0.2366

JOB |

Energies

Energy Value Units
SCF Done: -2034.47525680 Eh
Zero-point correction 0.627714 Eh
Thermal correction to Energy 0.669875 Eh
Thermal correction to Enthalpy 0.670819 Eh
Thermal correction to Gibbs Free Energy 0.555590 Eh
Sum of electronic and zero-point Energies -2033.847542 Eh
Sum of electronic and thermal Energies -2033.805382 Eh
Sum of electronic and thermal Enthalpies -2033.804438 Eh
Sum of electronic and thermal Free Energies -2033.919666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4420 1.5915 2.5135 3.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0858 -246.5850 -239.8003 -4.5945 -6.1088 -0.2366

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