GENERAL INFO

Title: dph_diyne_30
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/18
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C16H10
Calculation type: Single point Structure
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -614.969280129 Eh
Zero-point correction 0.196328 Eh
Thermal correction to Energy 0.209608 Eh
Thermal correction to Enthalpy 0.210552 Eh
Thermal correction to Gibbs Free Energy 0.153717 Eh
Sum of electronic and zero-point Energies -614.772952 Eh
Sum of electronic and thermal Energies -614.759672 Eh
Sum of electronic and thermal Enthalpies -614.758728 Eh
Sum of electronic and thermal Free Energies -614.815563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7637 -83.7668 -61.7040 3.7519 -0.0000 0.0000

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