GENERAL INFO

Title: ni_picyne_4_ts_1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271236
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C88H48Ni
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: -4886.86640362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1534 -0.3870 -0.8283 0.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-445.0914 -492.6155 -495.4049 0.2969 -2.8082 -1.2729

JOB |

Energies

Energy Value Units
SCF Done: -4886.86640362 Eh
Zero-point correction 1.078075 Eh
Thermal correction to Energy 1.140163 Eh
Thermal correction to Enthalpy 1.141107 Eh
Thermal correction to Gibbs Free Energy 0.985327 Eh
Sum of electronic and zero-point Energies -4885.788329 Eh
Sum of electronic and thermal Energies -4885.726241 Eh
Sum of electronic and thermal Enthalpies -4885.725297 Eh
Sum of electronic and thermal Free Energies -4885.881077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1534 -0.3870 -0.8282 0.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-445.0917 -492.6156 -495.4049 0.2969 -2.8082 -1.2729

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