GENERAL INFO

Title: ni_picyne_3_ts_3_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271264
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: -4042.24630297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2621 -0.0225 0.4018 0.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.5205 -344.4375 -391.6066 -3.4085 12.0576 7.7139

JOB |

Energies

Energy Value Units
SCF Done: -4042.24630297 Eh
Zero-point correction 0.809200 Eh
Thermal correction to Energy 0.854854 Eh
Thermal correction to Enthalpy 0.855799 Eh
Thermal correction to Gibbs Free Energy 0.731374 Eh
Sum of electronic and zero-point Energies -4041.437103 Eh
Sum of electronic and thermal Energies -4041.391449 Eh
Sum of electronic and thermal Enthalpies -4041.390504 Eh
Sum of electronic and thermal Free Energies -4041.514929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2621 -0.0224 0.4018 0.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.5207 -344.4377 -391.6067 -3.4085 12.0576 7.7139

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