GENERAL INFO

Title: 000263076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NO2
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: -400.574961616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5313 -1.3886 -1.3652 2.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5903 -48.7012 -48.5004 12.1952 7.5018 -1.9184

JOB |

Energies

Energy Value Units
SCF Done: -400.574948441 Eh
Zero-point correction 0.136439 Eh
Thermal correction to Energy 0.145977 Eh
Thermal correction to Enthalpy 0.146922 Eh
Thermal correction to Gibbs Free Energy 0.101197 Eh
Sum of electronic and zero-point Energies -400.438509 Eh
Sum of electronic and thermal Energies -400.428971 Eh
Sum of electronic and thermal Enthalpies -400.428027 Eh
Sum of electronic and thermal Free Energies -400.473751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2865 1.7471 0.9692 2.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9360 -47.2990 -47.1267 -12.1742 -3.5861 -0.7089

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