GENERAL INFO

Title: 000168076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 1
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: -364.726452469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3854 -1.3419 -1.1289 4.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4180 -46.5406 -48.0427 5.2737 1.9123 -1.6700

JOB |

Energies

Energy Value Units
SCF Done: -364.726452382 Eh
Zero-point correction 0.162259 Eh
Thermal correction to Energy 0.171039 Eh
Thermal correction to Enthalpy 0.171983 Eh
Thermal correction to Gibbs Free Energy 0.128305 Eh
Sum of electronic and zero-point Energies -364.564193 Eh
Sum of electronic and thermal Energies -364.555413 Eh
Sum of electronic and thermal Enthalpies -364.554469 Eh
Sum of electronic and thermal Free Energies -364.598147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3514 1.1263 1.4500 4.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2746 -45.9928 -48.7444 -4.9288 -3.3867 -1.4096

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