GENERAL INFO

Title: 000299004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13NO2
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: -402.987225969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8357 0.4171 1.4692 2.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1854 -50.1474 -47.1636 -2.3132 -4.4493 0.2048

JOB |

Energies

Energy Value Units
SCF Done: -402.987239391 Eh
Zero-point correction 0.183183 Eh
Thermal correction to Energy 0.193781 Eh
Thermal correction to Enthalpy 0.194725 Eh
Thermal correction to Gibbs Free Energy 0.147125 Eh
Sum of electronic and zero-point Energies -402.804056 Eh
Sum of electronic and thermal Energies -402.793458 Eh
Sum of electronic and thermal Enthalpies -402.792514 Eh
Sum of electronic and thermal Free Energies -402.840114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8019 0.5418 1.4702 2.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5414 -50.0299 -47.0795 -2.4124 -3.9596 0.5068

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