GENERAL INFO

Title: 000266762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165660
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: -671.805969491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9749 -0.5245 5.0827 5.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8517 -93.0257 -91.8410 0.8921 -8.3055 -0.7251

JOB |

Energies

Energy Value Units
SCF Done: -671.805940484 Eh
Zero-point correction 0.266830 Eh
Thermal correction to Energy 0.282630 Eh
Thermal correction to Enthalpy 0.283574 Eh
Thermal correction to Gibbs Free Energy 0.223102 Eh
Sum of electronic and zero-point Energies -671.539110 Eh
Sum of electronic and thermal Energies -671.523310 Eh
Sum of electronic and thermal Enthalpies -671.522366 Eh
Sum of electronic and thermal Free Energies -671.582838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0625 0.8356 -5.0230 5.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0055 -92.9568 -92.2293 -1.1106 6.9215 -0.6913

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