GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-16-t2-h2o/3h-ptbu3-16-t2-h2o-opt 3h-ptbu3-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4635
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: -1730.18185631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3425 0.6479 1.6274 3.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3225 -205.3565 -201.1043 1.1720 2.2311 -6.0923

JOB |

Energies

Energy Value Units
SCF Done: -1730.18185631 Eh
Zero-point correction 0.579913 Eh
Thermal correction to Energy 0.617994 Eh
Thermal correction to Enthalpy 0.618938 Eh
Thermal correction to Gibbs Free Energy 0.512461 Eh
Sum of electronic and zero-point Energies -1729.601944 Eh
Sum of electronic and thermal Energies -1729.563862 Eh
Sum of electronic and thermal Enthalpies -1729.562918 Eh
Sum of electronic and thermal Free Energies -1729.669395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3425 0.6479 1.6274 3.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3232 -205.3565 -201.1044 1.1719 2.2312 -6.0923

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