GENERAL INFO

Title: /3p-sphos/3p-sphos-99-lig/3p-sphos-99-lig-opt 3p-sphos-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4049
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H35O2P
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: -1501.13697656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0239 0.0049 0.8387 0.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3903 -174.0475 -174.7852 5.8655 -1.5510 5.7642

JOB |

Energies

Energy Value Units
SCF Done: -1501.13697656 Eh
Zero-point correction 0.543469 Eh
Thermal correction to Energy 0.572269 Eh
Thermal correction to Enthalpy 0.573213 Eh
Thermal correction to Gibbs Free Energy 0.484340 Eh
Sum of electronic and zero-point Energies -1500.593508 Eh
Sum of electronic and thermal Energies -1500.564707 Eh
Sum of electronic and thermal Enthalpies -1500.563763 Eh
Sum of electronic and thermal Free Energies -1500.652636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0240 0.0049 0.8387 0.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3904 -174.0475 -174.7852 5.8656 -1.5510 5.7642

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