GENERAL INFO

Title: 000237030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO3
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: -594.677576055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5508 0.6517 0.7415 1.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9482 -71.2486 -75.3429 1.6909 1.8701 -1.6679

JOB |

Energies

Energy Value Units
SCF Done: -594.677539409 Eh
Zero-point correction 0.246227 Eh
Thermal correction to Energy 0.261677 Eh
Thermal correction to Enthalpy 0.262621 Eh
Thermal correction to Gibbs Free Energy 0.202082 Eh
Sum of electronic and zero-point Energies -594.431313 Eh
Sum of electronic and thermal Energies -594.415863 Eh
Sum of electronic and thermal Enthalpies -594.414918 Eh
Sum of electronic and thermal Free Energies -594.475458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4104 1.0375 0.5596 1.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2255 -70.1224 -75.1452 3.8679 1.0616 -1.8527

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