GENERAL INFO

Title: /2k-pad3/2k-pad3-08-c3-boh3 2k-pad3-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2542
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: -2425.72261457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6737 -3.9514 -0.2076 4.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.9315 -316.5146 -307.0342 -1.5757 -6.5069 1.0269

JOB |

Energies

Energy Value Units
SCF Done: -2425.72297203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5347 -3.9317 -0.3439 4.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.2092 -316.5763 -307.0641 -1.3829 -6.9461 0.4218

JOB |

Energies

Energy Value Units
SCF Done: -2425.72297203 Eh
Zero-point correction 0.906827 Eh
Thermal correction to Energy 0.950941 Eh
Thermal correction to Enthalpy 0.951885 Eh
Thermal correction to Gibbs Free Energy 0.833854 Eh
Sum of electronic and zero-point Energies -2424.816145 Eh
Sum of electronic and thermal Energies -2424.772031 Eh
Sum of electronic and thermal Enthalpies -2424.771087 Eh
Sum of electronic and thermal Free Energies -2424.889118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5347 -3.9317 -0.3439 4.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.2089 -316.5764 -307.0642 -1.3829 -6.9462 0.4218

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