GENERAL INFO

Title: 000141546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -439.805548955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9173 2.8846 0.5045 4.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3126 -54.2868 -56.1190 4.1108 1.7028 1.1238

JOB |

Energies

Energy Value Units
SCF Done: -439.805624401 Eh
Zero-point correction 0.166859 Eh
Thermal correction to Energy 0.175262 Eh
Thermal correction to Enthalpy 0.176206 Eh
Thermal correction to Gibbs Free Energy 0.133199 Eh
Sum of electronic and zero-point Energies -439.638765 Eh
Sum of electronic and thermal Energies -439.630362 Eh
Sum of electronic and thermal Enthalpies -439.629418 Eh
Sum of electronic and thermal Free Energies -439.672426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7612 3.0172 -0.6022 4.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0357 -55.1249 -55.7355 -4.1432 2.0504 -1.3026

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