GENERAL INFO

Title: 000247377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150041
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: -671.766208718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8487 2.2533 1.3120 2.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8600 -89.2783 -88.5389 5.5571 2.1094 -0.1471

JOB |

Energies

Energy Value Units
SCF Done: -671.766264084 Eh
Zero-point correction 0.268471 Eh
Thermal correction to Energy 0.283132 Eh
Thermal correction to Enthalpy 0.284076 Eh
Thermal correction to Gibbs Free Energy 0.226806 Eh
Sum of electronic and zero-point Energies -671.497793 Eh
Sum of electronic and thermal Energies -671.483132 Eh
Sum of electronic and thermal Enthalpies -671.482188 Eh
Sum of electronic and thermal Free Energies -671.539458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5363 -2.6585 0.4049 2.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7699 -90.7312 -88.4692 4.6651 -1.1107 -0.3752

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