GENERAL INFO

Title: /3v-tbudavephos/3v-tbudavephos-16-t2-h2o/3v-tbudavephos-16-t2-h2o-opt 3v-tbudavephos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3679
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H45BNO5PPd
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: -2168.20196874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4295 -1.8576 -0.7944 3.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.1195 -267.1952 -261.1273 0.7185 0.8452 -2.1726

JOB |

Energies

Energy Value Units
SCF Done: -2168.20196874 Eh
Zero-point correction 0.699402 Eh
Thermal correction to Energy 0.745902 Eh
Thermal correction to Enthalpy 0.746846 Eh
Thermal correction to Gibbs Free Energy 0.622280 Eh
Sum of electronic and zero-point Energies -2167.502566 Eh
Sum of electronic and thermal Energies -2167.456067 Eh
Sum of electronic and thermal Enthalpies -2167.455122 Eh
Sum of electronic and thermal Free Energies -2167.579689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4294 -1.8576 -0.7944 3.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.1189 -267.1951 -261.1272 0.7186 0.8452 -2.1726

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