GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-85-c2dim/3m-cyjohnphos-85-c2dim-opt 3m-cyjohnphos-85-c2dim-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4213
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C68H78O2P2Pd2
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: -3721.53010160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0878 0.0202 -0.6179 0.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.3339 -457.0693 -471.0653 -15.9872 -1.4536 4.1859

JOB |

Energies

Energy Value Units
SCF Done: -3721.53010160 Eh
Zero-point correction 1.262053 Eh
Thermal correction to Energy 1.333814 Eh
Thermal correction to Enthalpy 1.334758 Eh
Thermal correction to Gibbs Free Energy 1.149613 Eh
Sum of electronic and zero-point Energies -3720.268049 Eh
Sum of electronic and thermal Energies -3720.196288 Eh
Sum of electronic and thermal Enthalpies -3720.195343 Eh
Sum of electronic and thermal Free Energies -3720.380488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0878 0.0203 -0.6179 0.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.3340 -457.0693 -471.0653 -15.9872 -1.4536 4.1859

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