GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-13-t1/3f-pcy2tbu-13-t1-opt 3f-pcy2tbu-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4749
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H42BO4PPd
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: -1808.42720458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3766 -2.8685 2.4011 5.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7830 -224.0607 -224.7757 2.5473 -5.5374 11.2407

JOB |

Energies

Energy Value Units
SCF Done: -1808.44013263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5458 -3.7275 -0.1653 4.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4645 -228.4446 -216.8255 2.6112 -1.6028 5.8993

JOB |

Energies

Energy Value Units
SCF Done: -1808.44013263 Eh
Zero-point correction 0.629195 Eh
Thermal correction to Energy 0.666095 Eh
Thermal correction to Enthalpy 0.667039 Eh
Thermal correction to Gibbs Free Energy 0.562322 Eh
Sum of electronic and zero-point Energies -1807.810938 Eh
Sum of electronic and thermal Energies -1807.774037 Eh
Sum of electronic and thermal Enthalpies -1807.773093 Eh
Sum of electronic and thermal Free Energies -1807.877811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5459 -3.7275 -0.1653 4.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4647 -228.4446 -216.8256 2.6112 -1.6027 5.8993

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