GENERAL INFO

Title: 000071563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 2
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: -401.831150683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 0.8467 0.7083 1.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1541 -47.8613 -51.4335 0.8555 3.5882 -1.9804

JOB |

Energies

Energy Value Units
SCF Done: -401.831135198 Eh
Zero-point correction 0.160122 Eh
Thermal correction to Energy 0.169992 Eh
Thermal correction to Enthalpy 0.170937 Eh
Thermal correction to Gibbs Free Energy 0.125204 Eh
Sum of electronic and zero-point Energies -401.671013 Eh
Sum of electronic and thermal Energies -401.661143 Eh
Sum of electronic and thermal Enthalpies -401.660199 Eh
Sum of electronic and thermal Free Energies -401.705931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4452 -0.7652 -0.7163 1.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2358 -47.7775 -52.5648 -0.3440 -2.8175 -2.2218

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