GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-11-c4 9c-etjohnphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/562
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: -1625.52743658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6401 -4.9004 1.9959 5.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6318 -197.1337 -198.4174 6.4697 3.3259 -0.9448

JOB |

Energies

Energy Value Units
SCF Done: -1625.52743658 Eh
Zero-point correction 0.470481 Eh
Thermal correction to Energy 0.501450 Eh
Thermal correction to Enthalpy 0.502394 Eh
Thermal correction to Gibbs Free Energy 0.409417 Eh
Sum of electronic and zero-point Energies -1625.056956 Eh
Sum of electronic and thermal Energies -1625.025987 Eh
Sum of electronic and thermal Enthalpies -1625.025043 Eh
Sum of electronic and thermal Free Energies -1625.118020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6401 -4.9004 1.9959 5.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6318 -197.1338 -198.4174 6.4697 3.3259 -0.9448

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