GENERAL INFO

Title: 000133485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68328
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: -439.858196348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3097 0.1700 1.3189 1.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9299 -54.2914 -55.7383 0.7611 -2.1935 -4.3815

JOB |

Energies

Energy Value Units
SCF Done: -439.858222959 Eh
Zero-point correction 0.165654 Eh
Thermal correction to Energy 0.175819 Eh
Thermal correction to Enthalpy 0.176763 Eh
Thermal correction to Gibbs Free Energy 0.130440 Eh
Sum of electronic and zero-point Energies -439.692569 Eh
Sum of electronic and thermal Energies -439.682404 Eh
Sum of electronic and thermal Enthalpies -439.681459 Eh
Sum of electronic and thermal Free Energies -439.727783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6130 0.2084 -1.2022 1.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0467 -54.5334 -56.3859 -1.6432 -0.7964 4.1042

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