GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-16-t2-h2o 3d-cyjohnphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1345
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H44BO5PPd
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: -2189.06691071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8515 -2.4897 -0.1729 3.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.6094 -258.6483 -277.3831 1.0383 -1.7183 -2.9326

JOB |

Energies

Energy Value Units
SCF Done: -2189.06691071 Eh
Zero-point correction 0.702935 Eh
Thermal correction to Energy 0.746635 Eh
Thermal correction to Enthalpy 0.747579 Eh
Thermal correction to Gibbs Free Energy 0.625395 Eh
Sum of electronic and zero-point Energies -2188.363976 Eh
Sum of electronic and thermal Energies -2188.320276 Eh
Sum of electronic and thermal Enthalpies -2188.319331 Eh
Sum of electronic and thermal Free Energies -2188.441516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8515 -2.4897 -0.1729 3.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.6093 -258.6483 -277.3833 1.0384 -1.7182 -2.9327

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