GENERAL INFO

Title: /Gas_phase_molecules Ph-B_OH2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101781
Program: vasp 5.4.4
Author: González Acosta, José Manuel
Formula: C6H7BO2
Calculation type: Geometry optimization
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: 46.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.190090786776581
b = 14.192832781822089
c = 15.214659298
α = 90.0
β = 90.0
γ = 89.89
Nuclei charge
C 4.000
H 1.000
B 3.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
Cell parameters:
a = 14.190090786776581
b = 14.192832781822089
c = 15.214659298
α = 90.0
β = 90.0
γ = 89.89
Nuclei charge
C 4.000
H 1.000
B 3.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.190090786776581
b = 14.192832781822089
c = 15.214659298
α = 90.0
β = 90.0
γ = 89.89
Nuclei charge
C 4.000
H 1.000
B 3.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -102.55147203 eV
E0: -102.55147203 eV
dE: 0.0000373234 eV
E-fermi: -5.7236 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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