GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome18-t3-boh3/3e-pcy3-6ome18-t3-boh3-opt 3e_pcy3_6ome18_t3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5717
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H48BO6PPd
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: -2076.35621408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8387 -1.0681 -2.7306 3.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8151 -247.0952 -252.8517 11.6763 5.0255 5.2995

JOB |

Energies

Energy Value Units
SCF Done: -2076.35621408 Eh
Zero-point correction 0.723710 Eh
Thermal correction to Energy 0.765767 Eh
Thermal correction to Enthalpy 0.766711 Eh
Thermal correction to Gibbs Free Energy 0.648433 Eh
Sum of electronic and zero-point Energies -2075.632504 Eh
Sum of electronic and thermal Energies -2075.590447 Eh
Sum of electronic and thermal Enthalpies -2075.589503 Eh
Sum of electronic and thermal Free Energies -2075.707781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8387 -1.0681 -2.7306 3.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8150 -247.0952 -252.8517 11.6763 5.0254 5.2995

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