GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome06-c2-h2o/3m-cyjohnphos-6ome06-c2-h2o-opt 3m_cyjohnphos_6ome06_c2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5443
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H46BO6PPd
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: -2303.41231743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7255 3.4837 -3.5182 5.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.3387 -279.4507 -288.9632 -5.3047 4.5596 2.0530

JOB |

Energies

Energy Value Units
SCF Done: -2303.41231743 Eh
Zero-point correction 0.736126 Eh
Thermal correction to Energy 0.781665 Eh
Thermal correction to Enthalpy 0.782609 Eh
Thermal correction to Gibbs Free Energy 0.657892 Eh
Sum of electronic and zero-point Energies -2302.676192 Eh
Sum of electronic and thermal Energies -2302.630652 Eh
Sum of electronic and thermal Enthalpies -2302.629708 Eh
Sum of electronic and thermal Free Energies -2302.754425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7254 3.4837 -3.5182 5.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.3384 -279.4507 -288.9632 -5.3046 4.5597 2.0530

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