GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-21-t4/9c-etjohnphos-21-t4-opt 9c-etjohnphos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3071
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H29O2PPd
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: -1625.52087696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0357 -1.8150 -1.6906 2.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4074 -182.7828 -194.3250 1.0550 8.5505 2.5366

JOB |

Energies

Energy Value Units
SCF Done: -1625.52087696 Eh
Zero-point correction 0.469703 Eh
Thermal correction to Energy 0.501247 Eh
Thermal correction to Enthalpy 0.502191 Eh
Thermal correction to Gibbs Free Energy 0.406093 Eh
Sum of electronic and zero-point Energies -1625.051174 Eh
Sum of electronic and thermal Energies -1625.019630 Eh
Sum of electronic and thermal Enthalpies -1625.018686 Eh
Sum of electronic and thermal Free Energies -1625.114784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0357 -1.8150 -1.6906 2.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4073 -182.7828 -194.3249 1.0550 8.5504 2.5367

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