GENERAL INFO

Title: /Surface/References/Molecules/Frequency_calculations H2CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477157
Program: vasp 6.3.2
Author: Mates Torres, Eric
Formula: CH2O
Calculation type: Single point
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 12.0000
EDIFF:
POTIM: 0.0300

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 15.0
b = 16.86878
c = 16.807665
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
O 6.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -22.13801022 eV
E0: -22.13801022 eV
dE: -0.002144699 eV
E-fermi: -5.9953 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Vibrational frequencies


Choose frequency:

Structure

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