GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-45-p1-h2o/9b-cptjohnphos-45-p1-h2o-opt 9b-cptjohnphos-45-p1-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3117
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C54H64O2P2Pd
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: -3052.59690022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8530 5.0259 -0.2017 6.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.3660 -374.0306 -366.9827 -5.4908 2.3415 -0.2321

JOB |

Energies

Energy Value Units
SCF Done: -3052.59690022 Eh
Zero-point correction 1.023305 Eh
Thermal correction to Energy 1.082545 Eh
Thermal correction to Enthalpy 1.083490 Eh
Thermal correction to Gibbs Free Energy 0.928045 Eh
Sum of electronic and zero-point Energies -3051.573595 Eh
Sum of electronic and thermal Energies -3051.514355 Eh
Sum of electronic and thermal Enthalpies -3051.513411 Eh
Sum of electronic and thermal Free Energies -3051.668855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8531 5.0259 -0.2017 6.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.3664 -374.0310 -366.9831 -5.4910 2.3416 -0.2320

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