GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn19-t3/3m-cyjohnphos-6cn19-t3-opt 3m_cyjohnphos_6cn19_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5491
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H40NO2PPd
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: -2029.08616986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3078 3.0042 0.5148 9.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.2157 -241.8190 -261.5183 -1.8848 10.2166 0.2517

JOB |

Energies

Energy Value Units
SCF Done: -2029.08616986 Eh
Zero-point correction 0.652841 Eh
Thermal correction to Energy 0.692568 Eh
Thermal correction to Enthalpy 0.693513 Eh
Thermal correction to Gibbs Free Energy 0.579471 Eh
Sum of electronic and zero-point Energies -2028.433329 Eh
Sum of electronic and thermal Energies -2028.393601 Eh
Sum of electronic and thermal Enthalpies -2028.392657 Eh
Sum of electronic and thermal Free Energies -2028.506699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3078 3.0042 0.5148 9.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.2153 -241.8191 -261.5183 -1.8851 10.2167 0.2516

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