/Explicit_Solvation_Phase/CH3 freq

Title:	/Explicit_Solvation_Phase/CH3 freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313989
Program:	vasp 5.4.4
Author:	Brennan, Kevin
Formula:	CH24Ni36O6
Calculation type:	Frequencies
Functional:	N/A
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.20
ISMEAR:	1
LDIPOL:	T
IDIPOL:	3
NELECT:	424.0000
ENCUT:	700.00
EDIFF:	0.1E-05
POTIM:	0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 7.477700787
b = 7.477700786368178
c = 28.105517126
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


C	4.000
H	1.000
Ni	10.000
O	6.000
H	1.000

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates			Pseudopotential
		x	y	z	u	v	w	Pseudopotential

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5	5	1
0	0	0

JOB |

Gibbs energy:	-262.58958704	eV
E0:	-262.57603233	eV
dE:	-0.01038529	eV
E-fermi:	-1.619	eV

Eigenvalues

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Kpoint

Spin beta

Kpoint

Magnetization

Images :

Vibrational frequencies

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Structure

Symmetry:

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