GENERAL INFO

Title: /CP_PAdDalPhos_pathway/TS-AC_i2 TS_3c_RE_PAdDalPhos_i2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478192
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C38H45NiO6P3
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
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: -4456.54354097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9899 -2.9401 -0.7398 4.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.4890 -300.0150 -291.6758 -9.3918 1.2379 -3.2027

JOB |

Energies

Energy Value Units
SCF Done: -4456.54354097 Eh
Zero-point correction 0.764583 Eh
Thermal correction to Energy 0.811230 Eh
Thermal correction to Enthalpy 0.812174 Eh
Thermal correction to Gibbs Free Energy 0.688052 Eh
Sum of electronic and zero-point Energies -4455.778958 Eh
Sum of electronic and thermal Energies -4455.732311 Eh
Sum of electronic and thermal Enthalpies -4455.731367 Eh
Sum of electronic and thermal Free Energies -4455.855489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9899 -2.9401 -0.7398 4.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.4890 -300.0150 -291.6758 -9.3918 1.2379 -3.2027

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