GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-15-t2 3a-iprjohnphos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1516
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H34BO4PPd
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: -1879.73524852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3542 2.2454 -1.2734 5.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9795 -214.2845 -227.9325 -4.6022 -3.2174 2.1302

JOB |

Energies

Energy Value Units
SCF Done: -1879.73524852 Eh
Zero-point correction 0.549317 Eh
Thermal correction to Energy 0.586866 Eh
Thermal correction to Enthalpy 0.587810 Eh
Thermal correction to Gibbs Free Energy 0.479308 Eh
Sum of electronic and zero-point Energies -1879.185931 Eh
Sum of electronic and thermal Energies -1879.148383 Eh
Sum of electronic and thermal Enthalpies -1879.147438 Eh
Sum of electronic and thermal Free Energies -1879.255941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3542 2.2454 -1.2734 5.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9796 -214.2847 -227.9325 -4.6022 -3.2173 2.1302

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