GENERAL INFO

Title: t7h_mmm_pmm_temp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308545
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C66H36
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 448.000 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: -2534.11011575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3759 -0.1417 -0.1546 0.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.4856 -352.2657 -359.6932 2.2855 -7.3788 8.8344

JOB |

Energies

Energy Value Units
SCF Done: -2534.11011575 Eh
Zero-point correction 0.811386 Eh
Thermal correction to Energy 0.910952 Eh
Thermal correction to Enthalpy 0.912371 Eh
Thermal correction to Gibbs Free Energy 0.669613 Eh
Sum of electronic and zero-point Energies -2533.298729 Eh
Sum of electronic and thermal Energies -2533.199163 Eh
Sum of electronic and thermal Enthalpies -2533.197745 Eh
Sum of electronic and thermal Free Energies -2533.440503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3759 -0.1417 -0.1546 0.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.4857 -352.2659 -359.6933 2.2855 -7.3789 8.8345

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