GENERAL INFO

Title: /3j-brettphos/3j-brettphos-13-t1 3j-brettphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2377
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
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: -2694.48458925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2389 -0.2107 1.9194 6.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.9118 -336.1572 -348.1227 1.4352 0.3169 -3.4056

JOB |

Energies

Energy Value Units
SCF Done: -2694.48458925 Eh
Zero-point correction 0.987448 Eh
Thermal correction to Energy 1.046114 Eh
Thermal correction to Enthalpy 1.047058 Eh
Thermal correction to Gibbs Free Energy 0.897281 Eh
Sum of electronic and zero-point Energies -2693.497141 Eh
Sum of electronic and thermal Energies -2693.438475 Eh
Sum of electronic and thermal Enthalpies -2693.437531 Eh
Sum of electronic and thermal Free Energies -2693.587309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2390 -0.2107 1.9194 6.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.9118 -336.1573 -348.1227 1.4352 0.3169 -3.4056

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