GENERAL INFO

Title: ni_picyne_3_ts_1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271251
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C66H36Ni
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4042.22295730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4931 -1.1938 0.0606 1.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.1554 -340.0795 -400.2161 -0.9135 3.3149 -0.2680

JOB |

Energies

Energy Value Units
SCF Done: -4042.22295730 Eh
Zero-point correction 0.808814 Eh
Thermal correction to Energy 0.855355 Eh
Thermal correction to Enthalpy 0.856300 Eh
Thermal correction to Gibbs Free Energy 0.730709 Eh
Sum of electronic and zero-point Energies -4041.414144 Eh
Sum of electronic and thermal Energies -4041.367602 Eh
Sum of electronic and thermal Enthalpies -4041.366658 Eh
Sum of electronic and thermal Free Energies -4041.492249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4931 -1.1938 0.0606 1.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.1550 -340.0792 -400.2161 -0.9135 3.3149 -0.2680

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