GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome13-t1/3h-ptbu3-6ome13-t1-opt 3h_ptbu3_6ome13_t1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5579
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H40BO5PPd
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: -1768.17822742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6251 -2.1352 -0.9176 2.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7127 -211.5810 -207.7085 12.1206 -4.7176 -4.3714

JOB |

Energies

Energy Value Units
SCF Done: -1768.17822742 Eh
Zero-point correction 0.586678 Eh
Thermal correction to Energy 0.624787 Eh
Thermal correction to Enthalpy 0.625731 Eh
Thermal correction to Gibbs Free Energy 0.520965 Eh
Sum of electronic and zero-point Energies -1767.591549 Eh
Sum of electronic and thermal Energies -1767.553440 Eh
Sum of electronic and thermal Enthalpies -1767.552496 Eh
Sum of electronic and thermal Free Energies -1767.657262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6251 -2.1352 -0.9176 2.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7127 -211.5810 -207.7085 12.1206 -4.7176 -4.3714

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