GENERAL INFO

Title: Propellane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305495
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C5H6
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -193.809781014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9925 -26.9941 -36.6732 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -193.809781014 Eh
Zero-point correction 0.093744 Eh
Thermal correction to Energy 0.097685 Eh
Thermal correction to Enthalpy 0.098629 Eh
Thermal correction to Gibbs Free Energy 0.067460 Eh
Sum of electronic and zero-point Energies -193.716037 Eh
Sum of electronic and thermal Energies -193.712096 Eh
Sum of electronic and thermal Enthalpies -193.711152 Eh
Sum of electronic and thermal Free Energies -193.742321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9925 -26.9941 -36.6732 0.0000 -0.0000 0.0000

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