GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-03-c1/3f-pcy2tbu-03-c1-opt 3f-pcy2tbu-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4769
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: -1808.43125787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8273 -3.2482 -4.0457 5.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6083 -230.3243 -219.1331 6.6629 5.8970 -2.6693

JOB |

Energies

Energy Value Units
SCF Done: -1808.43125787 Eh
Zero-point correction 0.629597 Eh
Thermal correction to Energy 0.666206 Eh
Thermal correction to Enthalpy 0.667151 Eh
Thermal correction to Gibbs Free Energy 0.564607 Eh
Sum of electronic and zero-point Energies -1807.801660 Eh
Sum of electronic and thermal Energies -1807.765052 Eh
Sum of electronic and thermal Enthalpies -1807.764107 Eh
Sum of electronic and thermal Free Energies -1807.866651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8273 -3.2483 -4.0456 5.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6083 -230.3243 -219.1331 6.6629 5.8970 -2.6693

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