GENERAL INFO

Title: dph_diyne_75
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/15
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

JOB |

Energies

Energy Value Units
SCF Done: -614.968889692 Eh
Zero-point correction 0.196289 Eh
Thermal correction to Energy 0.209601 Eh
Thermal correction to Enthalpy 0.210545 Eh
Thermal correction to Gibbs Free Energy 0.151626 Eh
Sum of electronic and zero-point Energies -614.772600 Eh
Sum of electronic and thermal Energies -614.759289 Eh
Sum of electronic and thermal Enthalpies -614.758344 Eh
Sum of electronic and thermal Free Energies -614.817264 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
-90.8335 -89.6718 -61.6532 2.1679 -0.0000 0.0000

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