GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-15-t2/3t-tbujohnphos-15-t2-opt 3t-tbujohnphos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3831
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H38BO4PPd
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: -1958.18817334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3842 2.4659 -1.7266 4.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0319 -228.7012 -242.8936 -4.0495 -2.2152 1.9305

JOB |

Energies

Energy Value Units
SCF Done: -1958.18817334 Eh
Zero-point correction 0.603982 Eh
Thermal correction to Energy 0.643702 Eh
Thermal correction to Enthalpy 0.644646 Eh
Thermal correction to Gibbs Free Energy 0.533664 Eh
Sum of electronic and zero-point Energies -1957.584191 Eh
Sum of electronic and thermal Energies -1957.544472 Eh
Sum of electronic and thermal Enthalpies -1957.543527 Eh
Sum of electronic and thermal Free Energies -1957.654509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3842 2.4659 -1.7266 4.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0317 -228.7013 -242.8936 -4.0494 -2.2151 1.9304

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