GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-05-c2/3f-pcy2tbu-05-c2-opt 3f-pcy2tbu-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4765
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: -1808.48367892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8400 -5.1051 -1.1221 5.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9831 -225.7588 -215.5805 -6.6074 0.1897 -3.0885

JOB |

Energies

Energy Value Units
SCF Done: -1808.48367892 Eh
Zero-point correction 0.630722 Eh
Thermal correction to Energy 0.667272 Eh
Thermal correction to Enthalpy 0.668216 Eh
Thermal correction to Gibbs Free Energy 0.562654 Eh
Sum of electronic and zero-point Energies -1807.852957 Eh
Sum of electronic and thermal Energies -1807.816407 Eh
Sum of electronic and thermal Enthalpies -1807.815462 Eh
Sum of electronic and thermal Free Energies -1807.921024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8400 -5.1051 -1.1221 5.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9833 -225.7588 -215.5805 -6.6074 0.1898 -3.0885

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