GENERAL INFO

Title: 000277795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177442
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: -401.832107063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5390 3.2018 -2.3309 3.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1326 -52.6720 -47.2249 2.8076 -5.6318 0.5799

JOB |

Energies

Energy Value Units
SCF Done: -401.832062089 Eh
Zero-point correction 0.160127 Eh
Thermal correction to Energy 0.169699 Eh
Thermal correction to Enthalpy 0.170643 Eh
Thermal correction to Gibbs Free Energy 0.125723 Eh
Sum of electronic and zero-point Energies -401.671935 Eh
Sum of electronic and thermal Energies -401.662364 Eh
Sum of electronic and thermal Enthalpies -401.661419 Eh
Sum of electronic and thermal Free Energies -401.706339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6865 3.1452 -1.8009 3.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2297 -45.9121 -50.6648 -5.3253 -0.4423 -0.3706

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