GENERAL INFO

Title: /3f-davephos/3f-davephos-15-t2 3f-davephos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2474
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H47BNO4PPd
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: -2246.46824416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4574 1.1416 -1.9994 4.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3282 -276.3812 -277.5788 -0.4882 -3.3296 -1.6349

JOB |

Energies

Energy Value Units
SCF Done: -2246.46824416 Eh
Zero-point correction 0.749288 Eh
Thermal correction to Energy 0.794493 Eh
Thermal correction to Enthalpy 0.795437 Eh
Thermal correction to Gibbs Free Energy 0.670779 Eh
Sum of electronic and zero-point Energies -2245.718956 Eh
Sum of electronic and thermal Energies -2245.673751 Eh
Sum of electronic and thermal Enthalpies -2245.672807 Eh
Sum of electronic and thermal Free Energies -2245.797465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4574 1.1416 -1.9994 4.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3285 -276.3812 -277.5787 -0.4881 -3.3296 -1.6350

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