GENERAL INFO

Title: 000117242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -633.989675808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2779 1.1316 -1.6215 2.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4765 -90.4407 -77.0753 11.6949 -5.1263 -6.7051

JOB |

Energies

Energy Value Units
SCF Done: -633.989705440 Eh
Zero-point correction 0.276814 Eh
Thermal correction to Energy 0.293000 Eh
Thermal correction to Enthalpy 0.293944 Eh
Thermal correction to Gibbs Free Energy 0.232016 Eh
Sum of electronic and zero-point Energies -633.712891 Eh
Sum of electronic and thermal Energies -633.696706 Eh
Sum of electronic and thermal Enthalpies -633.695761 Eh
Sum of electronic and thermal Free Energies -633.757690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9786 1.6871 -1.3187 2.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8387 -79.3347 -79.6820 15.8909 -0.9281 -6.8582

Report data Creative Commons License
This HTML file Creative Commons License