GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-69-t4-boh3/3w-tbuxphos-69-t4-boh3-opt 3w-tbuxphos-69-t4-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3561
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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: -2387.61188941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7639 -1.2612 -0.8472 4.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.1695 -291.8783 -298.6815 8.7721 5.1171 6.1248

JOB |

Energies

Energy Value Units
SCF Done: -2387.61188941 Eh
Zero-point correction 0.875250 Eh
Thermal correction to Energy 0.929970 Eh
Thermal correction to Enthalpy 0.930914 Eh
Thermal correction to Gibbs Free Energy 0.789729 Eh
Sum of electronic and zero-point Energies -2386.736640 Eh
Sum of electronic and thermal Energies -2386.681920 Eh
Sum of electronic and thermal Enthalpies -2386.680975 Eh
Sum of electronic and thermal Free Energies -2386.822161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7639 -1.2612 -0.8472 4.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.1695 -291.8782 -298.6815 8.7721 5.1172 6.1247

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