GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-39-t2-lig 3k-tbujohnphos-39-t2-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2352
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C50H65BO4P2Pd
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: -3076.13711635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3699 3.6414 -2.5404 4.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.3092 -366.9797 -368.5004 -3.4673 5.6029 7.7921

JOB |

Energies

Energy Value Units
SCF Done: -3076.13711635 Eh
Zero-point correction 1.009688 Eh
Thermal correction to Energy 1.073899 Eh
Thermal correction to Enthalpy 1.074843 Eh
Thermal correction to Gibbs Free Energy 0.911691 Eh
Sum of electronic and zero-point Energies -3075.127428 Eh
Sum of electronic and thermal Energies -3075.063217 Eh
Sum of electronic and thermal Enthalpies -3075.062273 Eh
Sum of electronic and thermal Free Energies -3075.225426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3699 3.6414 -2.5404 4.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.3095 -366.9800 -368.5005 -3.4670 5.6027 7.7921

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