GENERAL INFO

Title: dph_diyne_0
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/20
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C16H10
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

JOB |

Energies

Energy Value Units
SCF Done: -614.843277156 Eh

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
-96.4745 -80.3148 -60.9053 0.0000 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -614.843277156 Eh
Zero-point correction 0.196773 Eh
Thermal correction to Energy 0.210150 Eh
Thermal correction to Enthalpy 0.211094 Eh
Thermal correction to Gibbs Free Energy 0.153423 Eh
Sum of electronic and zero-point Energies -614.646504 Eh
Sum of electronic and thermal Energies -614.633127 Eh
Sum of electronic and thermal Enthalpies -614.632183 Eh
Sum of electronic and thermal Free Energies -614.689854 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
-96.4745 -80.3148 -60.9068 0.0000 0.0006 0.0006

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