GENERAL INFO

Title: /CN_PAdDalPhos_pathway/TS-AB-i1 TS_3c-CN_RE_PAdDalPhos_i1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478232
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C38H45NNiO3P2
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: -3944.47594700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6363 5.2635 0.7208 7.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.7978 -289.6373 -275.0900 7.4136 2.2624 -0.4349

JOB |

Energies

Energy Value Units
SCF Done: -3944.47594700 Eh
Zero-point correction 0.753905 Eh
Thermal correction to Energy 0.796506 Eh
Thermal correction to Enthalpy 0.797450 Eh
Thermal correction to Gibbs Free Energy 0.682710 Eh
Sum of electronic and zero-point Energies -3943.722042 Eh
Sum of electronic and thermal Energies -3943.679441 Eh
Sum of electronic and thermal Enthalpies -3943.678497 Eh
Sum of electronic and thermal Free Energies -3943.793237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6363 5.2635 0.7208 7.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.7979 -289.6373 -275.0900 7.4136 2.2624 -0.4349

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