GENERAL INFO

Title: 000007994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 1 O 1
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: -327.847247305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8840 1.5356 1.6141 2.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9335 -45.3789 -43.3920 3.4618 4.6012 0.0566

JOB |

Energies

Energy Value Units
SCF Done: -327.847268026 Eh
Zero-point correction 0.178061 Eh
Thermal correction to Energy 0.187574 Eh
Thermal correction to Enthalpy 0.188518 Eh
Thermal correction to Gibbs Free Energy 0.143866 Eh
Sum of electronic and zero-point Energies -327.669207 Eh
Sum of electronic and thermal Energies -327.659694 Eh
Sum of electronic and thermal Enthalpies -327.658750 Eh
Sum of electronic and thermal Free Energies -327.703402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9629 1.3800 1.6602 2.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2936 -45.2730 -43.3506 3.0088 4.6716 0.0556

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