GENERAL INFO

Title: oxydipicene_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271217
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C44H26O
Calculation type: Geometry optimization Minimum
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 C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1765.80872052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.0981 1.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5860 -225.2927 -254.6411 -8.4716 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1765.80872052 Eh
Zero-point correction 0.569097 Eh
Thermal correction to Energy 0.600040 Eh
Thermal correction to Enthalpy 0.600984 Eh
Thermal correction to Gibbs Free Energy 0.504699 Eh
Sum of electronic and zero-point Energies -1765.239624 Eh
Sum of electronic and thermal Energies -1765.208681 Eh
Sum of electronic and thermal Enthalpies -1765.207737 Eh
Sum of electronic and thermal Free Energies -1765.304021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.0981 1.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5860 -225.2926 -254.6411 -8.4716 0.0000 0.0000

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