GENERAL INFO

Title: 000068533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -441.106453766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2659 -0.2065 -2.3122 2.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4086 -55.6878 -56.6929 -1.9945 8.0149 -1.1764

JOB |

Energies

Energy Value Units
SCF Done: -441.106466806 Eh
Zero-point correction 0.187839 Eh
Thermal correction to Energy 0.199019 Eh
Thermal correction to Enthalpy 0.199963 Eh
Thermal correction to Gibbs Free Energy 0.151761 Eh
Sum of electronic and zero-point Energies -440.918628 Eh
Sum of electronic and thermal Energies -440.907448 Eh
Sum of electronic and thermal Enthalpies -440.906504 Eh
Sum of electronic and thermal Free Energies -440.954706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1512 -0.1871 2.3243 2.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3466 -55.8901 -57.6016 1.5177 7.5534 0.5396

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