GENERAL INFO

Title: 000018531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13453
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: -364.724243711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8032 -2.1278 0.4044 2.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5666 -47.6829 -50.7047 -7.4745 1.9259 -1.1178

JOB |

Energies

Energy Value Units
SCF Done: -364.724232537 Eh
Zero-point correction 0.161059 Eh
Thermal correction to Energy 0.170473 Eh
Thermal correction to Enthalpy 0.171417 Eh
Thermal correction to Gibbs Free Energy 0.126977 Eh
Sum of electronic and zero-point Energies -364.563173 Eh
Sum of electronic and thermal Energies -364.553760 Eh
Sum of electronic and thermal Enthalpies -364.552816 Eh
Sum of electronic and thermal Free Energies -364.597256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4445 2.3896 0.3828 2.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2284 -50.0024 -50.7466 -7.7800 -2.0406 0.7315

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