GENERAL INFO

Title: 8cum_11me
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/46
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C11H8
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: -423.316809905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 2.3897 2.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8294 -64.5579 -3.1481 -0.0000 -0.0001 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -423.316809905 Eh
Zero-point correction 0.136610 Eh
Thermal correction to Energy 0.149509 Eh
Thermal correction to Enthalpy 0.150453 Eh
Thermal correction to Gibbs Free Energy 0.096753 Eh
Sum of electronic and zero-point Energies -423.180200 Eh
Sum of electronic and thermal Energies -423.167301 Eh
Sum of electronic and thermal Enthalpies -423.166357 Eh
Sum of electronic and thermal Free Energies -423.220057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 2.3898 2.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8294 -64.5579 -3.1478 -0.0000 -0.0001 -0.0018

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