GENERAL INFO

Title: /CN_PAdDalPhos_pathway/TS-AB-i2 TS_3c-CN_RE_PAdDalPhos_i2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478234
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: -3944.47594788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6303 5.2725 -0.7007 7.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.7807 -289.6762 -275.0827 -7.4211 2.2339 0.3839

JOB |

Energies

Energy Value Units
SCF Done: -3944.47594788 Eh
Zero-point correction 0.753914 Eh
Thermal correction to Energy 0.796505 Eh
Thermal correction to Enthalpy 0.797449 Eh
Thermal correction to Gibbs Free Energy 0.682746 Eh
Sum of electronic and zero-point Energies -3943.722034 Eh
Sum of electronic and thermal Energies -3943.679443 Eh
Sum of electronic and thermal Enthalpies -3943.678499 Eh
Sum of electronic and thermal Free Energies -3943.793202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6303 5.2725 -0.7007 7.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.7808 -289.6763 -275.0827 -7.4211 2.2339 0.3839

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