GENERAL INFO

Title: allene_linked9
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/9
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C9H14
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: -350.923801596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4598 -0.0000 0.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3859 -58.6100 -56.8186 -0.0000 1.3425 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -350.923801596 Eh
Zero-point correction 0.201699 Eh
Thermal correction to Energy 0.210893 Eh
Thermal correction to Enthalpy 0.211837 Eh
Thermal correction to Gibbs Free Energy 0.167814 Eh
Sum of electronic and zero-point Energies -350.722103 Eh
Sum of electronic and thermal Energies -350.712909 Eh
Sum of electronic and thermal Enthalpies -350.711964 Eh
Sum of electronic and thermal Free Energies -350.755988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.4598 -0.0000 0.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3859 -58.6100 -56.8186 0.0000 1.3425 0.0000

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