GENERAL INFO

Title: /3e-cymephos/3e-cymephos-18-t3-boh3 3e-cymephos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2484
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H46BO5PPd
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: -2228.30848982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0026 7.5078 -0.1864 8.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1833 -280.0690 -281.6530 -3.4383 -0.7847 1.3872

JOB |

Energies

Energy Value Units
SCF Done: -2228.30848982 Eh
Zero-point correction 0.732022 Eh
Thermal correction to Energy 0.776779 Eh
Thermal correction to Enthalpy 0.777724 Eh
Thermal correction to Gibbs Free Energy 0.652611 Eh
Sum of electronic and zero-point Energies -2227.576468 Eh
Sum of electronic and thermal Energies -2227.531710 Eh
Sum of electronic and thermal Enthalpies -2227.530766 Eh
Sum of electronic and thermal Free Energies -2227.655879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0026 7.5078 -0.1863 8.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1835 -280.0691 -281.6531 -3.4382 -0.7847 1.3872

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