GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-18-t3-boh3/9a-cbujohnphos-18-t3-boh3-opt 9a-cbujohnphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3197
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H36BO5PPd
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: -2032.06880372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5738 3.9587 3.2070 6.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0789 -236.9913 -252.1904 -6.1025 0.5521 -3.2522

JOB |

Energies

Energy Value Units
SCF Done: -2032.06880372 Eh
Zero-point correction 0.589675 Eh
Thermal correction to Energy 0.629051 Eh
Thermal correction to Enthalpy 0.629996 Eh
Thermal correction to Gibbs Free Energy 0.515518 Eh
Sum of electronic and zero-point Energies -2031.479129 Eh
Sum of electronic and thermal Energies -2031.439752 Eh
Sum of electronic and thermal Enthalpies -2031.438808 Eh
Sum of electronic and thermal Free Energies -2031.553286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5738 3.9587 3.2070 6.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0793 -236.9913 -252.1903 -6.1024 0.5519 -3.2522

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