GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee01-ecrxt/3e-pcy3-6omee01-ecrxt-opt 3e_pcy3_6omee01_ecrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5709
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H56BO5PPd
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: -2234.23335199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3365 -1.1471 0.1454 6.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.0637 -280.1813 -265.8172 3.1520 -3.2991 3.4754

JOB |

Energies

Energy Value Units
SCF Done: -2234.23335199 Eh
Zero-point correction 0.841822 Eh
Thermal correction to Energy 0.887995 Eh
Thermal correction to Enthalpy 0.888939 Eh
Thermal correction to Gibbs Free Energy 0.764511 Eh
Sum of electronic and zero-point Energies -2233.391530 Eh
Sum of electronic and thermal Energies -2233.345357 Eh
Sum of electronic and thermal Enthalpies -2233.344413 Eh
Sum of electronic and thermal Free Energies -2233.468841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3366 -1.1472 0.1455 6.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.0640 -280.1814 -265.8171 3.1519 -3.2992 3.4753

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