GENERAL INFO

Title: 000209257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123010
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: -364.751213480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8122 -4.1864 0.1564 4.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5002 -55.4976 -48.0215 0.0525 -0.7269 -0.3980

JOB |

Energies

Energy Value Units
SCF Done: -364.751223750 Eh
Zero-point correction 0.163521 Eh
Thermal correction to Energy 0.172069 Eh
Thermal correction to Enthalpy 0.173013 Eh
Thermal correction to Gibbs Free Energy 0.130640 Eh
Sum of electronic and zero-point Energies -364.587703 Eh
Sum of electronic and thermal Energies -364.579155 Eh
Sum of electronic and thermal Enthalpies -364.578211 Eh
Sum of electronic and thermal Free Energies -364.620583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7394 4.2024 -0.0602 4.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5155 -55.7477 -48.0404 0.0801 0.7321 -0.6033

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