GENERAL INFO

Title: dph_diyne_60
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/16
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: -614.968995723 Eh
Zero-point correction 0.196312 Eh
Thermal correction to Energy 0.209605 Eh
Thermal correction to Enthalpy 0.210549 Eh
Thermal correction to Gibbs Free Energy 0.153292 Eh
Sum of electronic and zero-point Energies -614.772684 Eh
Sum of electronic and thermal Energies -614.759390 Eh
Sum of electronic and thermal Enthalpies -614.758446 Eh
Sum of electronic and thermal Free Energies -614.815703 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
-92.4234 -88.0886 -61.6666 3.7542 -0.0000 0.0000

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