GENERAL INFO

Title: /CN_PhPAdDalPhos_pathway/TS-AB-i2 TS_3c-CN_RE_PhPAdDalPhos_i2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478246
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C36H41NNiO3P2
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: -3865.91262673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1437 5.6302 -0.5493 6.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.0924 -273.3143 -261.4844 10.4842 -1.0537 3.6420

JOB |

Energies

Energy Value Units
SCF Done: -3865.91262673 Eh
Zero-point correction 0.697096 Eh
Thermal correction to Energy 0.737086 Eh
Thermal correction to Enthalpy 0.738030 Eh
Thermal correction to Gibbs Free Energy 0.626859 Eh
Sum of electronic and zero-point Energies -3865.215530 Eh
Sum of electronic and thermal Energies -3865.175541 Eh
Sum of electronic and thermal Enthalpies -3865.174597 Eh
Sum of electronic and thermal Free Energies -3865.285767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1437 5.6302 -0.5493 6.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.0924 -273.3143 -261.4844 10.4842 -1.0537 3.6420

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