Title: /freq/gasses CH3F
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26422
Program: vasp 5.4.4
Author: Pablo-García, Sergio
Formula: CH3F
Calculation type: Frequencies
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.01
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 14.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 15.0
b = 15.0
c = 15.0
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
15.000000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000
0.000000000 0.000000000 15.000000000
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -23.97163700 eV
E0: -23.97163700 eV
dE: -0.0003578519 eV
E-fermi: -7.9414 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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