GENERAL INFO

Title: 22paracyclophane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480226
Program: Gaussian 16 ES64L-G16RevC.01
Author: Marques Laranjeira, Jorge Diogo
Formula: C16H16
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 D2 NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -618.743424923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0211 -107.1581 -87.9973 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.265886 Eh
Thermal correction to Energy 0.278533 Eh
Thermal correction to Enthalpy 0.279477 Eh
Thermal correction to Gibbs Free Energy 0.228746 Eh
Sum of electronic and zero-point Energies -618.477561 Eh
Sum of electronic and thermal Energies -618.464914 Eh
Sum of electronic and thermal Enthalpies -618.463969 Eh
Sum of electronic and thermal Free Energies -618.514701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0211 -107.1580 -87.9973 0.0000 -0.0000 -0.0000

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