GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne16-et2/3m-cyjohnphos-6cne16-et2-opt 3m_cyjohnphos_6cne16_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5461
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H51BNO4PPd
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: -2439.01777897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3740 1.8425 -5.8091 9.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.8985 -298.1395 -309.7690 11.7159 -22.2276 4.6476

JOB |

Energies

Energy Value Units
SCF Done: -2439.01777897 Eh
Zero-point correction 0.819585 Eh
Thermal correction to Energy 0.869596 Eh
Thermal correction to Enthalpy 0.870540 Eh
Thermal correction to Gibbs Free Energy 0.734054 Eh
Sum of electronic and zero-point Energies -2438.198194 Eh
Sum of electronic and thermal Energies -2438.148183 Eh
Sum of electronic and thermal Enthalpies -2438.147239 Eh
Sum of electronic and thermal Free Energies -2438.283725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3740 1.8425 -5.8091 9.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.8983 -298.1396 -309.7688 11.7161 -22.2276 4.6476

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