GENERAL INFO

Title: 000141938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72983
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: -326.599008654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6692 -2.6031 -0.3386 3.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0712 -46.3023 -44.7667 3.4509 0.5292 -0.3556

JOB |

Energies

Energy Value Units
SCF Done: -326.598959593 Eh
Zero-point correction 0.152786 Eh
Thermal correction to Energy 0.162030 Eh
Thermal correction to Enthalpy 0.162974 Eh
Thermal correction to Gibbs Free Energy 0.119193 Eh
Sum of electronic and zero-point Energies -326.446174 Eh
Sum of electronic and thermal Energies -326.436930 Eh
Sum of electronic and thermal Enthalpies -326.435985 Eh
Sum of electronic and thermal Free Energies -326.479766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1191 -2.7392 0.9601 3.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0308 -47.3107 -45.1914 -2.8809 1.1290 1.1562

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