GENERAL INFO

Title: 000243476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147657
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: -401.745132532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0524 -0.4923 -1.1069 3.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4154 -47.1117 -50.1720 0.1421 1.3162 -0.0315

JOB |

Energies

Energy Value Units
SCF Done: -401.745135941 Eh
Zero-point correction 0.156668 Eh
Thermal correction to Energy 0.166886 Eh
Thermal correction to Enthalpy 0.167830 Eh
Thermal correction to Gibbs Free Energy 0.121925 Eh
Sum of electronic and zero-point Energies -401.588468 Eh
Sum of electronic and thermal Energies -401.578250 Eh
Sum of electronic and thermal Enthalpies -401.577306 Eh
Sum of electronic and thermal Free Energies -401.623211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0060 -0.7797 -1.0680 3.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6739 -47.2055 -50.1435 0.7655 1.3220 -0.2649

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