GENERAL INFO

Title: 000020935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -326.623355881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0950 0.0000 -0.5471 1.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0335 -41.7557 -44.1547 0.0000 -4.0073 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -326.623361164 Eh
Zero-point correction 0.158398 Eh
Thermal correction to Energy 0.165382 Eh
Thermal correction to Enthalpy 0.166326 Eh
Thermal correction to Gibbs Free Energy 0.127982 Eh
Sum of electronic and zero-point Energies -326.464963 Eh
Sum of electronic and thermal Energies -326.457980 Eh
Sum of electronic and thermal Enthalpies -326.457035 Eh
Sum of electronic and thermal Free Energies -326.495379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0863 0.0000 -0.5640 1.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8811 -41.7557 -44.2726 0.0000 3.9750 0.0000

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