GENERAL INFO

Title: /CP_PhPAdDalPhos_pathway/TS-BC_i1 TS_4c_RE_PhPAdDalPhos_i1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478256
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C36H41NiO6P3
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: -4377.94704866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2647 -4.8815 -0.8862 4.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.0160 -281.0646 -286.4763 3.9594 5.6798 0.1281

JOB |

Energies

Energy Value Units
SCF Done: -4377.94704866 Eh
Zero-point correction 0.706336 Eh
Thermal correction to Energy 0.750664 Eh
Thermal correction to Enthalpy 0.751608 Eh
Thermal correction to Gibbs Free Energy 0.629332 Eh
Sum of electronic and zero-point Energies -4377.240713 Eh
Sum of electronic and thermal Energies -4377.196385 Eh
Sum of electronic and thermal Enthalpies -4377.195441 Eh
Sum of electronic and thermal Free Energies -4377.317717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2647 -4.8815 -0.8862 4.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.0160 -281.0646 -286.4762 3.9593 5.6798 0.1280

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