GENERAL INFO

Title: /3i-xphos/3i-xphos-11-c4 3i-xphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2411
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H59O2PPd
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: -2290.10236443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1004 -3.5456 -3.1981 4.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.6563 -300.4012 -305.4896 -5.0508 -2.3226 -6.6652

JOB |

Energies

Energy Value Units
SCF Done: -2290.10236443 Eh
Zero-point correction 0.900164 Eh
Thermal correction to Energy 0.950451 Eh
Thermal correction to Enthalpy 0.951395 Eh
Thermal correction to Gibbs Free Energy 0.819288 Eh
Sum of electronic and zero-point Energies -2289.202200 Eh
Sum of electronic and thermal Energies -2289.151913 Eh
Sum of electronic and thermal Enthalpies -2289.150969 Eh
Sum of electronic and thermal Free Energies -2289.283076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1004 -3.5456 -3.1980 4.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.6564 -300.4012 -305.4896 -5.0508 -2.3226 -6.6651

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