GENERAL INFO

Title: 000228553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO2
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: -709.875700209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4092 4.1219 -0.5552 4.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2398 -94.7249 -98.1841 0.8549 3.6251 3.7079

JOB |

Energies

Energy Value Units
SCF Done: -709.875680316 Eh
Zero-point correction 0.277190 Eh
Thermal correction to Energy 0.291850 Eh
Thermal correction to Enthalpy 0.292794 Eh
Thermal correction to Gibbs Free Energy 0.233960 Eh
Sum of electronic and zero-point Energies -709.598490 Eh
Sum of electronic and thermal Energies -709.583831 Eh
Sum of electronic and thermal Enthalpies -709.582886 Eh
Sum of electronic and thermal Free Energies -709.641720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2976 3.6020 2.2015 4.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1144 -92.3977 -100.8614 -2.0540 3.2845 -1.6039

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