GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-24-t5/3h-ptbu3-24-t5-opt 3h-ptbu3-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4619
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: -1730.15831771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3271 -0.0614 1.9745 2.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1328 -206.4957 -203.8797 -7.1310 0.5618 -5.1325

JOB |

Energies

Energy Value Units
SCF Done: -1730.15890657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3739 0.3580 1.9726 2.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9263 -207.2433 -203.4207 -8.3076 0.1922 -5.1201

JOB |

Energies

Energy Value Units
SCF Done: -1730.15890657 Eh
Zero-point correction 0.578961 Eh
Thermal correction to Energy 0.617247 Eh
Thermal correction to Enthalpy 0.618191 Eh
Thermal correction to Gibbs Free Energy 0.511480 Eh
Sum of electronic and zero-point Energies -1729.579946 Eh
Sum of electronic and thermal Energies -1729.541659 Eh
Sum of electronic and thermal Enthalpies -1729.540715 Eh
Sum of electronic and thermal Free Energies -1729.647427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3739 0.3580 1.9726 2.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9264 -207.2433 -203.4207 -8.3076 0.1921 -5.1201

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