GENERAL INFO

Title: 000008282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5420
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: -402.991578687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2175 0.1820 0.9302 1.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9441 -44.1623 -51.5670 -1.1184 -1.8056 -4.8026

JOB |

Energies

Energy Value Units
SCF Done: -402.991526578 Eh
Zero-point correction 0.181780 Eh
Thermal correction to Energy 0.192684 Eh
Thermal correction to Enthalpy 0.193628 Eh
Thermal correction to Gibbs Free Energy 0.146302 Eh
Sum of electronic and zero-point Energies -402.809747 Eh
Sum of electronic and thermal Energies -402.798843 Eh
Sum of electronic and thermal Enthalpies -402.797899 Eh
Sum of electronic and thermal Free Energies -402.845225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1918 0.3639 0.9109 1.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9850 -44.3070 -51.2031 -0.8981 -2.3686 -4.8322

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