GENERAL INFO

Title: 000007756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -365.879174028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8245 0.5718 -0.3095 1.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3925 -48.8067 -51.1737 -2.4823 0.9569 -0.6012

JOB |

Energies

Energy Value Units
SCF Done: -365.879177759 Eh
Zero-point correction 0.181456 Eh
Thermal correction to Energy 0.192117 Eh
Thermal correction to Enthalpy 0.193061 Eh
Thermal correction to Gibbs Free Energy 0.144874 Eh
Sum of electronic and zero-point Energies -365.697721 Eh
Sum of electronic and thermal Energies -365.687061 Eh
Sum of electronic and thermal Enthalpies -365.686117 Eh
Sum of electronic and thermal Free Energies -365.734304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8131 0.5878 0.3098 1.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5328 -48.7216 -51.1950 2.4811 0.8946 0.5738

Report data Creative Commons License
This HTML file Creative Commons License