GENERAL INFO

Title: 000245708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2
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: -671.760804187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2926 1.2040 -0.6379 1.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4180 -81.9395 -90.4355 -10.4829 8.1541 -2.3093

JOB |

Energies

Energy Value Units
SCF Done: -671.760801261 Eh
Zero-point correction 0.269927 Eh
Thermal correction to Energy 0.284093 Eh
Thermal correction to Enthalpy 0.285037 Eh
Thermal correction to Gibbs Free Energy 0.226822 Eh
Sum of electronic and zero-point Energies -671.490875 Eh
Sum of electronic and thermal Energies -671.476708 Eh
Sum of electronic and thermal Enthalpies -671.475764 Eh
Sum of electronic and thermal Free Energies -671.533979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2953 1.1869 -0.6639 1.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9607 -82.0064 -90.4849 -10.3058 8.7184 -2.4971

Report data Creative Commons License
This HTML file Creative Commons License