GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-08-c3-boh3/3t-tbujohnphos-08-c3-boh3-opt 3t-tbujohnphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3845
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: -2034.52040337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7805 3.7362 1.2278 4.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4352 -240.8171 -241.4858 -3.8983 -7.4979 -8.9133

JOB |

Energies

Energy Value Units
SCF Done: -2034.52040337 Eh
Zero-point correction 0.629845 Eh
Thermal correction to Energy 0.671148 Eh
Thermal correction to Enthalpy 0.672093 Eh
Thermal correction to Gibbs Free Energy 0.559615 Eh
Sum of electronic and zero-point Energies -2033.890559 Eh
Sum of electronic and thermal Energies -2033.849255 Eh
Sum of electronic and thermal Enthalpies -2033.848311 Eh
Sum of electronic and thermal Free Energies -2033.960789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7806 3.7362 1.2277 4.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4349 -240.8169 -241.4858 -3.8984 -7.4980 -8.9134

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