GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-08-c3-boh3/3h-ptbu3-08-c3-boh3-opt 3h-ptbu3-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4651
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: -1730.20723136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8258 3.8390 -0.4414 4.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1886 -204.2242 -200.4238 -6.0144 5.5815 0.6017

JOB |

Energies

Energy Value Units
SCF Done: -1730.20747424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6754 3.9041 -0.5394 4.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5480 -204.0132 -200.0905 -5.5430 6.2182 0.8681

JOB |

Energies

Energy Value Units
SCF Done: -1730.20747424 Eh
Zero-point correction 0.581162 Eh
Thermal correction to Energy 0.618587 Eh
Thermal correction to Enthalpy 0.619531 Eh
Thermal correction to Gibbs Free Energy 0.515883 Eh
Sum of electronic and zero-point Energies -1729.626312 Eh
Sum of electronic and thermal Energies -1729.588887 Eh
Sum of electronic and thermal Enthalpies -1729.587943 Eh
Sum of electronic and thermal Free Energies -1729.691591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6754 3.9040 -0.5394 4.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5484 -204.0132 -200.0905 -5.5430 6.2182 0.8681

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