GENERAL INFO

Title: ni_picyne_3_ts_2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271245
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: -4042.24614404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1334 -3.3107 0.8906 3.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.0838 -338.9940 -397.6070 -2.9991 7.1010 1.8814

JOB |

Energies

Energy Value Units
SCF Done: -4042.24614404 Eh
Zero-point correction 0.811104 Eh
Thermal correction to Energy 0.856868 Eh
Thermal correction to Enthalpy 0.857813 Eh
Thermal correction to Gibbs Free Energy 0.733411 Eh
Sum of electronic and zero-point Energies -4041.435040 Eh
Sum of electronic and thermal Energies -4041.389276 Eh
Sum of electronic and thermal Enthalpies -4041.388331 Eh
Sum of electronic and thermal Free Energies -4041.512733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1334 -3.3107 0.8906 3.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.0837 -338.9940 -397.6070 -2.9991 7.1010 1.8814

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