GENERAL INFO

Title: 000275698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173482
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: -401.853139951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7435 -1.8703 0.1774 2.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0847 -52.7955 -48.3302 2.9029 3.3704 -0.9529

JOB |

Energies

Energy Value Units
SCF Done: -401.853138581 Eh
Zero-point correction 0.160937 Eh
Thermal correction to Energy 0.170577 Eh
Thermal correction to Enthalpy 0.171521 Eh
Thermal correction to Gibbs Free Energy 0.125813 Eh
Sum of electronic and zero-point Energies -401.692202 Eh
Sum of electronic and thermal Energies -401.682561 Eh
Sum of electronic and thermal Enthalpies -401.681617 Eh
Sum of electronic and thermal Free Energies -401.727325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7405 -1.8746 -0.1686 2.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0926 -52.4206 -48.9577 2.4157 3.8159 -1.7672

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