GENERAL INFO

Title: /3i-pad3/3i-pad3-06-c2-h2o/3i-pad3-06-c2-h2o-opt 3i-pad3-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4547
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: -2425.72576835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -4.0359 1.8004 4.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.1234 -312.0300 -310.3993 -4.2670 4.6310 6.1046

JOB |

Energies

Energy Value Units
SCF Done: -2425.72721359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1293 -3.6759 0.7297 3.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.7980 -310.8225 -304.7494 -5.4678 4.9903 3.3489

JOB |

Energies

Energy Value Units
SCF Done: -2425.72721359 Eh
Zero-point correction 0.907403 Eh
Thermal correction to Energy 0.951523 Eh
Thermal correction to Enthalpy 0.952468 Eh
Thermal correction to Gibbs Free Energy 0.833497 Eh
Sum of electronic and zero-point Energies -2424.819810 Eh
Sum of electronic and thermal Energies -2424.775690 Eh
Sum of electronic and thermal Enthalpies -2424.774746 Eh
Sum of electronic and thermal Free Energies -2424.893716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1294 -3.6759 0.7297 3.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.7971 -310.8224 -304.7494 -5.4678 4.9905 3.3489

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