GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-84-lig 9b-cptjohnphos-84-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/586
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H27P
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: -1194.01849777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5037 -0.1485 0.6826 0.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0668 -142.9674 -145.9398 -2.6560 -0.5946 -3.4435

JOB |

Energies

Energy Value Units
SCF Done: -1194.01849777 Eh
Zero-point correction 0.423522 Eh
Thermal correction to Energy 0.445095 Eh
Thermal correction to Enthalpy 0.446039 Eh
Thermal correction to Gibbs Free Energy 0.371978 Eh
Sum of electronic and zero-point Energies -1193.594976 Eh
Sum of electronic and thermal Energies -1193.573403 Eh
Sum of electronic and thermal Enthalpies -1193.572459 Eh
Sum of electronic and thermal Free Energies -1193.646520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5038 -0.1485 0.6826 0.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0669 -142.9675 -145.9398 -2.6560 -0.5946 -3.4435

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