GENERAL INFO

Title: heptane
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/53
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C7H18N2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -386.653587654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.7854 0.0000 1.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8000 -59.1041 -56.8161 0.0000 0.0000 0.0000

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