GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn16-t2-h2o/3m-cyjohnphos-6cn16-t2-h2o-opt 3m_cyjohnphos_6cn16_t2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5497
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H43BNO5PPd
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: -2281.14602573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9852 -2.6046 -0.2352 9.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.2622 -264.3330 -284.6828 -1.5825 -2.9914 -3.1691

JOB |

Energies

Energy Value Units
SCF Done: -2281.14602573 Eh
Zero-point correction 0.701629 Eh
Thermal correction to Energy 0.747160 Eh
Thermal correction to Enthalpy 0.748104 Eh
Thermal correction to Gibbs Free Energy 0.621604 Eh
Sum of electronic and zero-point Energies -2280.444397 Eh
Sum of electronic and thermal Energies -2280.398866 Eh
Sum of electronic and thermal Enthalpies -2280.397922 Eh
Sum of electronic and thermal Free Energies -2280.524421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9852 -2.6046 -0.2352 9.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.2621 -264.3330 -284.6828 -1.5825 -2.9914 -3.1691

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