GENERAL INFO

Title: oxydipicene_ts_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271216
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C44H26O
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: -1765.78911410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1475 -0.0326 -0.0174 0.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5962 -226.7497 -267.9817 0.1510 -0.2784 12.1888

JOB |

Energies

Energy Value Units
SCF Done: -1765.78911410 Eh
Zero-point correction 0.568399 Eh
Thermal correction to Energy 0.598435 Eh
Thermal correction to Enthalpy 0.599379 Eh
Thermal correction to Gibbs Free Energy 0.507093 Eh
Sum of electronic and zero-point Energies -1765.220715 Eh
Sum of electronic and thermal Energies -1765.190679 Eh
Sum of electronic and thermal Enthalpies -1765.189735 Eh
Sum of electronic and thermal Free Energies -1765.282022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1475 -0.0326 -0.0174 0.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5962 -226.7496 -267.9817 0.1511 -0.2784 12.1888

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