GENERAL INFO

Title: 000079078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 1 O 2
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: -402.969021647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2125 0.0281 0.0314 2.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8295 -49.3547 -46.1967 2.8135 3.0885 4.9317

JOB |

Energies

Energy Value Units
SCF Done: -402.969007711 Eh
Zero-point correction 0.180687 Eh
Thermal correction to Energy 0.191656 Eh
Thermal correction to Enthalpy 0.192600 Eh
Thermal correction to Gibbs Free Energy 0.144219 Eh
Sum of electronic and zero-point Energies -402.788320 Eh
Sum of electronic and thermal Energies -402.777352 Eh
Sum of electronic and thermal Enthalpies -402.776408 Eh
Sum of electronic and thermal Free Energies -402.824789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2114 0.0514 -0.0614 2.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7858 -49.4393 -46.3195 2.9858 3.2900 4.7944

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