GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome16-t2-h2o/3e-pcy3-6ome16-t2-h2o-opt 3e_pcy3_6ome16_t2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5721
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: -2076.35614511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5277 0.8627 1.8761 2.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7775 -245.1569 -251.1521 14.8257 0.8905 3.8014

JOB |

Energies

Energy Value Units
SCF Done: -2076.35614511 Eh
Zero-point correction 0.722493 Eh
Thermal correction to Energy 0.765347 Eh
Thermal correction to Enthalpy 0.766292 Eh
Thermal correction to Gibbs Free Energy 0.644366 Eh
Sum of electronic and zero-point Energies -2075.633652 Eh
Sum of electronic and thermal Energies -2075.590798 Eh
Sum of electronic and thermal Enthalpies -2075.589853 Eh
Sum of electronic and thermal Free Energies -2075.711779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5277 0.8627 1.8761 2.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7775 -245.1570 -251.1521 14.8257 0.8905 3.8014

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