GENERAL INFO

Title: 000068888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 3
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: -632.811815277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3708 4.2142 2.4191 4.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9866 -86.6677 -76.0610 -0.4862 0.5922 -4.4914

JOB |

Energies

Energy Value Units
SCF Done: -632.811813863 Eh
Zero-point correction 0.253188 Eh
Thermal correction to Energy 0.268877 Eh
Thermal correction to Enthalpy 0.269821 Eh
Thermal correction to Gibbs Free Energy 0.207218 Eh
Sum of electronic and zero-point Energies -632.558626 Eh
Sum of electronic and thermal Energies -632.542937 Eh
Sum of electronic and thermal Enthalpies -632.541993 Eh
Sum of electronic and thermal Free Energies -632.604596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1759 2.9170 -3.8996 4.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1371 -81.6269 -80.9197 -0.4000 0.7365 6.9115

Report data Creative Commons License
This HTML file Creative Commons License