GENERAL INFO

Title: 000251463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -593.474712417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1220 -0.3625 0.3026 0.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6253 -71.4577 -72.3165 2.2182 -2.6802 3.6278

JOB |

Energies

Energy Value Units
SCF Done: -593.474726409 Eh
Zero-point correction 0.222188 Eh
Thermal correction to Energy 0.237558 Eh
Thermal correction to Enthalpy 0.238502 Eh
Thermal correction to Gibbs Free Energy 0.178299 Eh
Sum of electronic and zero-point Energies -593.252538 Eh
Sum of electronic and thermal Energies -593.237168 Eh
Sum of electronic and thermal Enthalpies -593.236224 Eh
Sum of electronic and thermal Free Energies -593.296427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1811 0.0208 -0.4525 0.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4177 -67.9123 -76.1338 2.1333 1.1226 -0.1952

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