GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-28-xa 3p-me4tbuxphos-28-xa-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2208
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H61OPPd
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: -2216.14510764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8135 -1.5285 3.0828 6.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.8392 -296.2003 -303.4093 -7.0800 4.4665 0.3432

JOB |

Energies

Energy Value Units
SCF Done: -2216.14510764 Eh
Zero-point correction 0.907365 Eh
Thermal correction to Energy 0.960866 Eh
Thermal correction to Enthalpy 0.961810 Eh
Thermal correction to Gibbs Free Energy 0.823964 Eh
Sum of electronic and zero-point Energies -2215.237743 Eh
Sum of electronic and thermal Energies -2215.184242 Eh
Sum of electronic and thermal Enthalpies -2215.183298 Eh
Sum of electronic and thermal Free Energies -2215.321144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8135 -1.5285 3.0827 6.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.8386 -296.2003 -303.4091 -7.0801 4.4666 0.3432

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