GENERAL INFO

Title: 000013603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9908
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: -364.747750305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1695 -3.1973 -0.3585 4.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3257 -49.6637 -48.2992 -7.0484 -0.9282 -0.2724

JOB |

Energies

Energy Value Units
SCF Done: -364.747722813 Eh
Zero-point correction 0.164711 Eh
Thermal correction to Energy 0.172734 Eh
Thermal correction to Enthalpy 0.173679 Eh
Thermal correction to Gibbs Free Energy 0.132335 Eh
Sum of electronic and zero-point Energies -364.583012 Eh
Sum of electronic and thermal Energies -364.574988 Eh
Sum of electronic and thermal Enthalpies -364.574044 Eh
Sum of electronic and thermal Free Energies -364.615388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8048 -3.5364 0.1426 4.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8295 -51.5980 -48.2488 7.2632 -0.4537 0.0578

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