GENERAL INFO

Title: cyclopentadiene
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/6
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C5H6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -193.886599880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5317 -0.0000 0.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6801 -27.1401 -32.8904 -0.0001 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -193.886599880 Eh
Zero-point correction 0.089683 Eh
Thermal correction to Energy 0.093959 Eh
Thermal correction to Enthalpy 0.094904 Eh
Thermal correction to Gibbs Free Energy 0.063025 Eh
Sum of electronic and zero-point Energies -193.796917 Eh
Sum of electronic and thermal Energies -193.792640 Eh
Sum of electronic and thermal Enthalpies -193.791696 Eh
Sum of electronic and thermal Free Energies -193.823575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5317 -0.0000 0.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6801 -27.1401 -32.8904 -0.0001 0.0000 0.0000

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