GENERAL INFO

Title: 000258581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160903
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: -671.752662530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8074 1.0708 2.7319 3.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3377 -88.2266 -89.9520 -2.3221 -4.6653 -0.5397

JOB |

Energies

Energy Value Units
SCF Done: -671.752586230 Eh
Zero-point correction 0.268530 Eh
Thermal correction to Energy 0.283408 Eh
Thermal correction to Enthalpy 0.284352 Eh
Thermal correction to Gibbs Free Energy 0.225614 Eh
Sum of electronic and zero-point Energies -671.484056 Eh
Sum of electronic and thermal Energies -671.469178 Eh
Sum of electronic and thermal Enthalpies -671.468234 Eh
Sum of electronic and thermal Free Energies -671.526972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6890 -2.6378 1.3531 3.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5469 -89.4275 -88.7615 -5.3780 -0.0298 1.6526

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