GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-06-c2-h2o 2j-ptbu3-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1660
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H40BO5PPd
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: -1730.20895597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9169 4.3693 1.7641 5.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3996 -202.4200 -207.5832 -3.1893 -1.7735 -1.6825

JOB |

Energies

Energy Value Units
SCF Done: -1730.20899865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9004 4.3877 1.7477 5.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5519 -202.3029 -207.5776 -3.3069 -1.8009 -1.8160

JOB |

Energies

Energy Value Units
SCF Done: -1730.20899865 Eh
Zero-point correction 0.581220 Eh
Thermal correction to Energy 0.619116 Eh
Thermal correction to Enthalpy 0.620060 Eh
Thermal correction to Gibbs Free Energy 0.514983 Eh
Sum of electronic and zero-point Energies -1729.627779 Eh
Sum of electronic and thermal Energies -1729.589883 Eh
Sum of electronic and thermal Enthalpies -1729.588939 Eh
Sum of electronic and thermal Free Energies -1729.694015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9004 4.3878 1.7477 5.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5516 -202.3029 -207.5775 -3.3069 -1.8009 -1.8160

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