GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome09-c3/3m-cyjohnphos-6ome09-c3-opt 3m_cyjohnphos_6ome09_c3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5437
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H43O3PPd
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: -2051.34891035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3670 3.7228 -1.9333 4.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.9820 -253.1128 -258.3111 -9.6610 -11.7656 7.0432

JOB |

Energies

Energy Value Units
SCF Done: -2051.34891035 Eh
Zero-point correction 0.685395 Eh
Thermal correction to Energy 0.725469 Eh
Thermal correction to Enthalpy 0.726413 Eh
Thermal correction to Gibbs Free Energy 0.612601 Eh
Sum of electronic and zero-point Energies -2050.663515 Eh
Sum of electronic and thermal Energies -2050.623441 Eh
Sum of electronic and thermal Enthalpies -2050.622497 Eh
Sum of electronic and thermal Free Energies -2050.736310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3670 3.7228 -1.9333 4.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.9821 -253.1129 -258.3111 -9.6610 -11.7656 7.0432

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