GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome06-c2-h2o/3e-pcy3-6ome06-c2-h2o-opt 3e_pcy3_6ome06_c2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5741
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: -2076.38472626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3575 -5.3850 -0.2125 5.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6473 -255.2881 -252.2043 6.7822 1.6972 4.0171

JOB |

Energies

Energy Value Units
SCF Done: -2076.38472626 Eh
Zero-point correction 0.724049 Eh
Thermal correction to Energy 0.766531 Eh
Thermal correction to Enthalpy 0.767475 Eh
Thermal correction to Gibbs Free Energy 0.648019 Eh
Sum of electronic and zero-point Energies -2075.660678 Eh
Sum of electronic and thermal Energies -2075.618196 Eh
Sum of electronic and thermal Enthalpies -2075.617251 Eh
Sum of electronic and thermal Free Energies -2075.736708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3575 -5.3850 -0.2124 5.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6472 -255.2881 -252.2042 6.7822 1.6972 4.0171

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