GENERAL INFO

Title: 000278361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2
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: -672.949076835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9906 -4.0421 0.5557 5.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6945 -86.7795 -90.2716 -12.8080 1.9262 -2.4607

JOB |

Energies

Energy Value Units
SCF Done: -672.948988693 Eh
Zero-point correction 0.284629 Eh
Thermal correction to Energy 0.302374 Eh
Thermal correction to Enthalpy 0.303318 Eh
Thermal correction to Gibbs Free Energy 0.238264 Eh
Sum of electronic and zero-point Energies -672.664360 Eh
Sum of electronic and thermal Energies -672.646615 Eh
Sum of electronic and thermal Enthalpies -672.645671 Eh
Sum of electronic and thermal Free Energies -672.710725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9393 -5.2762 0.9870 5.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0367 -101.5355 -90.8113 -13.8808 3.4331 0.6861

Report data Creative Commons License
This HTML file Creative Commons License