GENERAL INFO

Title: 000223130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11NO2
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: -401.834468542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0453 0.5875 -0.7351 2.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9935 -52.6228 -50.0230 -0.2348 -2.3197 3.2169

JOB |

Energies

Energy Value Units
SCF Done: -401.834476659 Eh
Zero-point correction 0.160270 Eh
Thermal correction to Energy 0.170009 Eh
Thermal correction to Enthalpy 0.170953 Eh
Thermal correction to Gibbs Free Energy 0.124753 Eh
Sum of electronic and zero-point Energies -401.674207 Eh
Sum of electronic and thermal Energies -401.664468 Eh
Sum of electronic and thermal Enthalpies -401.663524 Eh
Sum of electronic and thermal Free Energies -401.709724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0273 0.7566 -0.6224 2.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4244 -53.3684 -49.1222 -0.3492 -2.2836 2.8842

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