GENERAL INFO

Title: picene_Br_OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271276
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: -3495.63571230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4369 2.0486 0.2044 3.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7676 -139.4378 -154.2255 2.8603 2.1091 -5.5145

JOB |

Energies

Energy Value Units
SCF Done: -3495.63571230 Eh
Zero-point correction 0.285287 Eh
Thermal correction to Energy 0.302556 Eh
Thermal correction to Enthalpy 0.303501 Eh
Thermal correction to Gibbs Free Energy 0.239678 Eh
Sum of electronic and zero-point Energies -3495.350425 Eh
Sum of electronic and thermal Energies -3495.333156 Eh
Sum of electronic and thermal Enthalpies -3495.332212 Eh
Sum of electronic and thermal Free Energies -3495.396035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4369 2.0486 0.2044 3.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7676 -139.4378 -154.2255 2.8603 2.1091 -5.5145

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