GENERAL INFO

Title: allene_linked8
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/10
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C8H12
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: -311.655565865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0599 0.8702 0.0489 0.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9801 -52.5188 -50.1885 0.3439 1.3450 0.1635

JOB |

Energies

Energy Value Units
SCF Done: -311.655565865 Eh
Zero-point correction 0.173996 Eh
Thermal correction to Energy 0.181767 Eh
Thermal correction to Enthalpy 0.182711 Eh
Thermal correction to Gibbs Free Energy 0.142516 Eh
Sum of electronic and zero-point Energies -311.481570 Eh
Sum of electronic and thermal Energies -311.473799 Eh
Sum of electronic and thermal Enthalpies -311.472855 Eh
Sum of electronic and thermal Free Energies -311.513050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0599 0.8702 0.0489 0.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9801 -52.5188 -50.1885 0.3439 1.3450 0.1635

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