GENERAL INFO

Title: 000031012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -748.074813027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8474 -0.4101 2.6208 3.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7171 -83.2225 -98.8055 6.5504 6.3688 3.5167

JOB |

Energies

Energy Value Units
SCF Done: -748.074818399 Eh
Zero-point correction 0.291841 Eh
Thermal correction to Energy 0.310386 Eh
Thermal correction to Enthalpy 0.311330 Eh
Thermal correction to Gibbs Free Energy 0.245351 Eh
Sum of electronic and zero-point Energies -747.782977 Eh
Sum of electronic and thermal Energies -747.764432 Eh
Sum of electronic and thermal Enthalpies -747.763488 Eh
Sum of electronic and thermal Free Energies -747.829467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8368 -0.2443 -2.6527 3.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4636 -81.3852 -100.0379 -6.9432 5.3468 -1.3793

Report data Creative Commons License
This HTML file Creative Commons License