GENERAL INFO

Title: dph_diyne_89_5
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/14
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: -614.968850905 Eh
Zero-point correction 0.196288 Eh
Thermal correction to Energy 0.208659 Eh
Thermal correction to Enthalpy 0.209603 Eh
Thermal correction to Gibbs Free Energy 0.156905 Eh
Sum of electronic and zero-point Energies -614.772563 Eh
Sum of electronic and thermal Energies -614.760192 Eh
Sum of electronic and thermal Enthalpies -614.759248 Eh
Sum of electronic and thermal Free Energies -614.811946 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
-90.2507 -90.2520 -61.6483 -0.0757 0.0000 0.0000

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