GENERAL INFO

Title: 000094239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61893
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: -439.868213626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9341 1.8861 0.9598 2.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1576 -56.8289 -56.5061 -0.5213 1.6204 0.2344

JOB |

Energies

Energy Value Units
SCF Done: -439.868161057 Eh
Zero-point correction 0.167700 Eh
Thermal correction to Energy 0.176504 Eh
Thermal correction to Enthalpy 0.177448 Eh
Thermal correction to Gibbs Free Energy 0.133394 Eh
Sum of electronic and zero-point Energies -439.700461 Eh
Sum of electronic and thermal Energies -439.691657 Eh
Sum of electronic and thermal Enthalpies -439.690713 Eh
Sum of electronic and thermal Free Energies -439.734768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0037 1.9108 0.8323 2.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2885 -56.9913 -56.2323 -0.2516 2.0519 0.3697

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