GENERAL INFO

Title: 000090892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60378
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: -364.725836839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1106 -0.9119 0.3935 1.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1947 -52.1429 -50.4895 -0.1791 -0.2879 3.1149

JOB |

Energies

Energy Value Units
SCF Done: -364.725822354 Eh
Zero-point correction 0.161456 Eh
Thermal correction to Energy 0.170420 Eh
Thermal correction to Enthalpy 0.171364 Eh
Thermal correction to Gibbs Free Energy 0.127779 Eh
Sum of electronic and zero-point Energies -364.564366 Eh
Sum of electronic and thermal Energies -364.555403 Eh
Sum of electronic and thermal Enthalpies -364.554459 Eh
Sum of electronic and thermal Free Energies -364.598044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1237 0.8767 0.4342 1.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1823 -51.9592 -50.7407 -0.0070 0.2995 -3.1861

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