GENERAL INFO

Title: picene_BrH_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271277
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C22H13BrO
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3495.64920814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9653 3.0172 -1.0171 3.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5470 -138.8489 -158.6163 -1.8107 5.0145 -3.5678

JOB |

Energies

Energy Value Units
SCF Done: -3495.64920814 Eh
Zero-point correction 0.285216 Eh
Thermal correction to Energy 0.302498 Eh
Thermal correction to Enthalpy 0.303443 Eh
Thermal correction to Gibbs Free Energy 0.238922 Eh
Sum of electronic and zero-point Energies -3495.363992 Eh
Sum of electronic and thermal Energies -3495.346710 Eh
Sum of electronic and thermal Enthalpies -3495.345766 Eh
Sum of electronic and thermal Free Energies -3495.410286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9653 3.0172 -1.0171 3.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5471 -138.8490 -158.6163 -1.8107 5.0145 -3.5678

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