GENERAL INFO

Title: Cyclobutadiene_dimer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480225
Program: Gaussian 16 ES64L-G16RevC.01
Author: Marques Laranjeira, Jorge Diogo
Formula: C8H8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3(BJ)
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -309.221494382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.1778 0.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3307 -45.2263 -45.6223 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.127767 Eh
Thermal correction to Energy 0.133917 Eh
Thermal correction to Enthalpy 0.134862 Eh
Thermal correction to Gibbs Free Energy 0.098670 Eh
Sum of electronic and zero-point Energies -309.093727 Eh
Sum of electronic and thermal Energies -309.087577 Eh
Sum of electronic and thermal Enthalpies -309.086633 Eh
Sum of electronic and thermal Free Energies -309.122824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.1778 0.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3307 -45.2263 -45.6223 -0.0000 0.0000 -0.0000

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