GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome08-c3-boh3/3e-pcy3-6ome08-c3-boh3-opt 3e_pcy3_6ome08_c3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5737
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: -2076.39341429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6335 0.7785 -4.0477 4.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5483 -239.5585 -251.3142 -5.3733 5.2130 8.0995

JOB |

Energies

Energy Value Units
SCF Done: -2076.39341429 Eh
Zero-point correction 0.723825 Eh
Thermal correction to Energy 0.765787 Eh
Thermal correction to Enthalpy 0.766732 Eh
Thermal correction to Gibbs Free Energy 0.649396 Eh
Sum of electronic and zero-point Energies -2075.669589 Eh
Sum of electronic and thermal Energies -2075.627627 Eh
Sum of electronic and thermal Enthalpies -2075.626683 Eh
Sum of electronic and thermal Free Energies -2075.744018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6335 0.7786 -4.0477 4.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5481 -239.5585 -251.3141 -5.3733 5.2129 8.0995

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