GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome13-t1/3e-pcy3-6ome13-t1-opt 3e_pcy3_6ome13_t1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5727
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: -2000.03989073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1300 -0.6094 2.0410 3.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0393 -239.1814 -239.7926 11.7433 -7.7964 -4.1768

JOB |

Energies

Energy Value Units
SCF Done: -2000.03989073 Eh
Zero-point correction 0.698077 Eh
Thermal correction to Energy 0.738235 Eh
Thermal correction to Enthalpy 0.739180 Eh
Thermal correction to Gibbs Free Energy 0.625637 Eh
Sum of electronic and zero-point Energies -1999.341814 Eh
Sum of electronic and thermal Energies -1999.301655 Eh
Sum of electronic and thermal Enthalpies -1999.300711 Eh
Sum of electronic and thermal Free Energies -1999.414253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1300 -0.6093 2.0410 3.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0392 -239.1815 -239.7926 11.7433 -7.7964 -4.1767

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