GENERAL INFO

Title: /3e-pcy3/3e-pcy3-91-hc2/3e-pcy3-91-hc2-opt 3e-pcy3-91-hc2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4793
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H50BO3PPd
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: -2194.59411879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7396 4.8847 2.7851 6.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.4052 -288.2050 -288.4363 -1.0359 0.6382 -16.7221

JOB |

Energies

Energy Value Units
SCF Done: -2194.59411879 Eh
Zero-point correction 0.787212 Eh
Thermal correction to Energy 0.831081 Eh
Thermal correction to Enthalpy 0.832025 Eh
Thermal correction to Gibbs Free Energy 0.710249 Eh
Sum of electronic and zero-point Energies -2193.806907 Eh
Sum of electronic and thermal Energies -2193.763038 Eh
Sum of electronic and thermal Enthalpies -2193.762094 Eh
Sum of electronic and thermal Free Energies -2193.883869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7396 4.8848 2.7851 6.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.4048 -288.2049 -288.4362 -1.0359 0.6381 -16.7220

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