GENERAL INFO

Title: 000011596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7088
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: -401.848742625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5094 2.5107 -0.0100 2.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1447 -50.6229 -49.3698 -10.7256 0.0220 0.0298

JOB |

Energies

Energy Value Units
SCF Done: -401.848743831 Eh
Zero-point correction 0.161181 Eh
Thermal correction to Energy 0.171054 Eh
Thermal correction to Enthalpy 0.171999 Eh
Thermal correction to Gibbs Free Energy 0.125399 Eh
Sum of electronic and zero-point Energies -401.687563 Eh
Sum of electronic and thermal Energies -401.677689 Eh
Sum of electronic and thermal Enthalpies -401.676745 Eh
Sum of electronic and thermal Free Energies -401.723345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4814 -2.5162 -0.0004 2.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9753 -50.9899 -49.3696 10.8079 0.0034 0.0024

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