GENERAL INFO

Title: 000093658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 1 O 2
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: -402.975985753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8886 0.9770 2.6306 3.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8157 -45.6710 -48.8680 3.0326 -1.0512 1.1488

JOB |

Energies

Energy Value Units
SCF Done: -402.975976393 Eh
Zero-point correction 0.181282 Eh
Thermal correction to Energy 0.192265 Eh
Thermal correction to Enthalpy 0.193210 Eh
Thermal correction to Gibbs Free Energy 0.145063 Eh
Sum of electronic and zero-point Energies -402.794694 Eh
Sum of electronic and thermal Energies -402.783711 Eh
Sum of electronic and thermal Enthalpies -402.782767 Eh
Sum of electronic and thermal Free Energies -402.830914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2850 -0.2180 -2.4840 3.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6769 -44.5748 -49.0038 0.6657 1.7597 0.3403

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