GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-18-t3-boh3/3f-pcy2tbu-18-t3-boh3-opt 3f-pcy2tbu-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4739
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H44BO5PPd
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: -1884.76013413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6490 2.5193 2.3093 4.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8315 -221.4450 -224.6764 -5.0295 -2.6126 -4.3955

JOB |

Energies

Energy Value Units
SCF Done: -1884.76013413 Eh
Zero-point correction 0.654463 Eh
Thermal correction to Energy 0.693948 Eh
Thermal correction to Enthalpy 0.694893 Eh
Thermal correction to Gibbs Free Energy 0.581752 Eh
Sum of electronic and zero-point Energies -1884.105671 Eh
Sum of electronic and thermal Energies -1884.066186 Eh
Sum of electronic and thermal Enthalpies -1884.065241 Eh
Sum of electronic and thermal Free Energies -1884.178382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6489 2.5193 2.3093 4.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8313 -221.4450 -224.6764 -5.0295 -2.6127 -4.3955

Report data Creative Commons License
This HTML file Creative Commons License