GENERAL INFO

Title: 000078461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 1
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: -596.631747889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5167 1.1469 -1.7411 2.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7849 -81.1977 -82.0251 3.2600 -5.4797 2.2192

JOB |

Energies

Energy Value Units
SCF Done: -596.631736908 Eh
Zero-point correction 0.266140 Eh
Thermal correction to Energy 0.279036 Eh
Thermal correction to Enthalpy 0.279980 Eh
Thermal correction to Gibbs Free Energy 0.226040 Eh
Sum of electronic and zero-point Energies -596.365597 Eh
Sum of electronic and thermal Energies -596.352701 Eh
Sum of electronic and thermal Enthalpies -596.351757 Eh
Sum of electronic and thermal Free Energies -596.405697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6533 0.5219 1.9792 2.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3957 -79.3418 -83.1462 1.5392 5.4410 -0.3930

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