GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-21-t4/3m-cyjohnphos-21-t4-opt 3m-cyjohnphos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4275
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H41O2PPd
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: -1937.01269163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1510 -0.3381 -0.1726 1.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2332 -236.7623 -253.7844 2.4476 4.5692 -6.4668

JOB |

Energies

Energy Value Units
SCF Done: -1937.01269163 Eh
Zero-point correction 0.653662 Eh
Thermal correction to Energy 0.691513 Eh
Thermal correction to Enthalpy 0.692457 Eh
Thermal correction to Gibbs Free Energy 0.583274 Eh
Sum of electronic and zero-point Energies -1936.359030 Eh
Sum of electronic and thermal Energies -1936.321179 Eh
Sum of electronic and thermal Enthalpies -1936.320235 Eh
Sum of electronic and thermal Free Energies -1936.429418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1510 -0.3381 -0.1726 1.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2330 -236.7622 -253.7844 2.4475 4.5693 -6.4668

Report data Creative Commons License
This HTML file Creative Commons License