GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome03-c1/3e-pcy3-6ome03-c1-opt 3e_pcy3_6ome03_c1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5747
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H46BO5PPd
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: -2000.03715760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8232 5.1095 -5.6454 7.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0264 -241.0349 -235.3034 -8.2168 13.5664 1.4427

JOB |

Energies

Energy Value Units
SCF Done: -2000.03715760 Eh
Zero-point correction 0.697941 Eh
Thermal correction to Energy 0.738023 Eh
Thermal correction to Enthalpy 0.738967 Eh
Thermal correction to Gibbs Free Energy 0.627051 Eh
Sum of electronic and zero-point Energies -1999.339216 Eh
Sum of electronic and thermal Energies -1999.299134 Eh
Sum of electronic and thermal Enthalpies -1999.298190 Eh
Sum of electronic and thermal Free Energies -1999.410107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8232 5.1095 -5.6454 7.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0265 -241.0350 -235.3033 -8.2168 13.5664 1.4428

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