GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome13-t1/3m-cyjohnphos-6ome13-t1-opt 3m_cyjohnphos_6ome13_t1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5429
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H44BO5PPd
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: -2227.06188210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5149 -1.9516 -0.6908 4.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.6629 -249.8095 -267.3598 14.9945 2.3053 5.8585

JOB |

Energies

Energy Value Units
SCF Done: -2227.06188210 Eh
Zero-point correction 0.709698 Eh
Thermal correction to Energy 0.753161 Eh
Thermal correction to Enthalpy 0.754106 Eh
Thermal correction to Gibbs Free Energy 0.633906 Eh
Sum of electronic and zero-point Energies -2226.352184 Eh
Sum of electronic and thermal Energies -2226.308721 Eh
Sum of electronic and thermal Enthalpies -2226.307776 Eh
Sum of electronic and thermal Free Energies -2226.427976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5149 -1.9516 -0.6908 4.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.6628 -249.8094 -267.3598 14.9946 2.3053 5.8585

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