Title: 1ru-butene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9804
Program: vasp 5.3.5
Author: Ortuño, Manuel
Formula: C290H107Cl23NO190Ru47
Calculation type: Frequencies
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
Multiplicity : 71.0000
NELECT: 2949.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.0150
LVDW: T
VDW VERSION: D 2

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 26.81615011953157
b = 26.824853988979715
c = 26.91458226111697
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
26.816150096 -0.000184656 0.001108131
-0.000184955 26.824853987 -0.000268333
0.001107385 -0.000268132 26.914582237
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

JOB |

Gibbs energy: -4827.09898317 eV
E0: -4827.09898229 eV
dE: -0.00007213423 eV
E-fermi: -2.6094 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Vibrational frequencies


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Structure

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