GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome11-c4/3t-tbujohnphos-6ome11-c4-opt 3t_tbujohnphos_6ome11_c4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5285
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H39O3PPd
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: -1896.74209987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7011 -3.5532 4.0947 6.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1635 -234.4750 -227.0974 -0.0206 -3.3611 3.2228

JOB |

Energies

Energy Value Units
SCF Done: -1896.74209987 Eh
Zero-point correction 0.610722 Eh
Thermal correction to Energy 0.649705 Eh
Thermal correction to Enthalpy 0.650649 Eh
Thermal correction to Gibbs Free Energy 0.542486 Eh
Sum of electronic and zero-point Energies -1896.131378 Eh
Sum of electronic and thermal Energies -1896.092395 Eh
Sum of electronic and thermal Enthalpies -1896.091451 Eh
Sum of electronic and thermal Free Energies -1896.199614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7011 -3.5532 4.0946 6.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1638 -234.4752 -227.0975 -0.0206 -3.3610 3.2228

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