GENERAL INFO

Title: 000066412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -325.461862210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8621 0.9905 0.5645 1.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8914 -48.3847 -41.8568 1.6800 1.8676 -1.7013

JOB |

Energies

Energy Value Units
SCF Done: -325.461858617 Eh
Zero-point correction 0.134880 Eh
Thermal correction to Energy 0.142265 Eh
Thermal correction to Enthalpy 0.143209 Eh
Thermal correction to Gibbs Free Energy 0.102778 Eh
Sum of electronic and zero-point Energies -325.326979 Eh
Sum of electronic and thermal Energies -325.319594 Eh
Sum of electronic and thermal Enthalpies -325.318649 Eh
Sum of electronic and thermal Free Energies -325.359081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8330 1.1543 0.1303 1.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9621 -48.5570 -41.6424 2.6686 0.9906 1.1457

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