GENERAL INFO

Title: 000111878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88313
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: -327.843854593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4326 0.5591 -0.6877 0.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9319 -46.4734 -43.9462 -3.1159 -2.9456 -1.8291

JOB |

Energies

Energy Value Units
SCF Done: -327.843848383 Eh
Zero-point correction 0.178380 Eh
Thermal correction to Energy 0.188273 Eh
Thermal correction to Enthalpy 0.189218 Eh
Thermal correction to Gibbs Free Energy 0.143083 Eh
Sum of electronic and zero-point Energies -327.665468 Eh
Sum of electronic and thermal Energies -327.655575 Eh
Sum of electronic and thermal Enthalpies -327.654631 Eh
Sum of electronic and thermal Free Energies -327.700765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4400 -0.5903 -0.6562 0.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7876 -46.3758 -44.2543 -2.9004 2.9230 1.9647

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