GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-63-t3ob/3x-tbubrettphos-63-t3ob-opt 3x-tbubrettphos-63-t3ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3453
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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: -2539.92012390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5821 4.9496 3.0130 8.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.0186 -322.0330 -323.7836 -5.4528 -6.8729 -11.2071

JOB |

Energies

Energy Value Units
SCF Done: -2539.92012390 Eh
Zero-point correction 0.912505 Eh
Thermal correction to Energy 0.970593 Eh
Thermal correction to Enthalpy 0.971537 Eh
Thermal correction to Gibbs Free Energy 0.823909 Eh
Sum of electronic and zero-point Energies -2539.007619 Eh
Sum of electronic and thermal Energies -2538.949531 Eh
Sum of electronic and thermal Enthalpies -2538.948587 Eh
Sum of electronic and thermal Free Energies -2539.096215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5821 4.9497 3.0129 8.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.0191 -322.0331 -323.7837 -5.4528 -6.8728 -11.2072

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