GENERAL INFO

Title: allene_linked6
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/12
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C6H8
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: -233.090165977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1073 1.5610 0.1264 1.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2124 -39.6478 -36.9761 -0.2160 1.7923 -0.0275

JOB |

Energies

Energy Value Units
SCF Done: -233.090165977 Eh
Zero-point correction 0.117262 Eh
Thermal correction to Energy 0.122894 Eh
Thermal correction to Enthalpy 0.123838 Eh
Thermal correction to Gibbs Free Energy 0.088550 Eh
Sum of electronic and zero-point Energies -232.972904 Eh
Sum of electronic and thermal Energies -232.967272 Eh
Sum of electronic and thermal Enthalpies -232.966328 Eh
Sum of electronic and thermal Free Energies -233.001616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1073 1.5610 0.1264 1.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2124 -39.6478 -36.9761 -0.2160 1.7923 -0.0275

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