GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn18-t3-boh3/3h-ptbu3-6cn18-t3-boh3-opt 3h_ptbu3_6cn18_t3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5643
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H39BNO5PPd
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: -1822.26448917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0361 4.2312 -1.1732 10.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.2630 -221.4329 -210.8492 4.8203 -0.7938 -2.5373

JOB |

Energies

Energy Value Units
SCF Done: -1822.26448917 Eh
Zero-point correction 0.579350 Eh
Thermal correction to Energy 0.619276 Eh
Thermal correction to Enthalpy 0.620220 Eh
Thermal correction to Gibbs Free Energy 0.509172 Eh
Sum of electronic and zero-point Energies -1821.685139 Eh
Sum of electronic and thermal Energies -1821.645213 Eh
Sum of electronic and thermal Enthalpies -1821.644269 Eh
Sum of electronic and thermal Free Energies -1821.755317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0361 4.2312 -1.1732 10.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.2629 -221.4329 -210.8492 4.8203 -0.7938 -2.5373

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