GENERAL INFO

Title: t7h_pmm_ppm_opt_ts_bis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302112
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C66H36
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2534.12996405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2289 -0.0751 -0.0000 0.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.4271 -329.7273 -344.8905 -1.8557 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2534.12996405 Eh
Zero-point correction 0.811928 Eh
Thermal correction to Energy 0.855054 Eh
Thermal correction to Enthalpy 0.855998 Eh
Thermal correction to Gibbs Free Energy 0.738575 Eh
Sum of electronic and zero-point Energies -2533.318036 Eh
Sum of electronic and thermal Energies -2533.274910 Eh
Sum of electronic and thermal Enthalpies -2533.273966 Eh
Sum of electronic and thermal Free Energies -2533.391389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2289 -0.0751 0.0000 0.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.4272 -329.7276 -344.8907 -1.8556 0.0000 -0.0000

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