GENERAL INFO

Title: 000288827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183824
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: -671.784644362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1596 1.0031 1.2890 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7197 -85.7144 -90.0089 -1.2404 2.7025 1.1418

JOB |

Energies

Energy Value Units
SCF Done: -671.784652388 Eh
Zero-point correction 0.267093 Eh
Thermal correction to Energy 0.282927 Eh
Thermal correction to Enthalpy 0.283871 Eh
Thermal correction to Gibbs Free Energy 0.221373 Eh
Sum of electronic and zero-point Energies -671.517560 Eh
Sum of electronic and thermal Energies -671.501726 Eh
Sum of electronic and thermal Enthalpies -671.500781 Eh
Sum of electronic and thermal Free Energies -671.563279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0519 1.3800 -0.8866 1.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0064 -85.5818 -89.9428 0.6607 2.8976 0.3484

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