GENERAL INFO

Title: /3i-pad3/3i-pad3-16-t2-h2o/3i-pad3-16-t2-h2o-opt 3i-pad3-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4527
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H58BO5PPd
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: -2425.69264468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3264 -1.1951 -1.8324 3.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.8272 -312.1802 -304.5072 -1.8062 -3.5974 -4.1056

JOB |

Energies

Energy Value Units
SCF Done: -2425.69264468 Eh
Zero-point correction 0.905082 Eh
Thermal correction to Energy 0.949990 Eh
Thermal correction to Enthalpy 0.950935 Eh
Thermal correction to Gibbs Free Energy 0.829302 Eh
Sum of electronic and zero-point Energies -2424.787563 Eh
Sum of electronic and thermal Energies -2424.742654 Eh
Sum of electronic and thermal Enthalpies -2424.741710 Eh
Sum of electronic and thermal Free Energies -2424.863343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3264 -1.1951 -1.8324 3.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.8272 -312.1802 -304.5072 -1.8062 -3.5975 -4.1056

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