GENERAL INFO

Title: 000228749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142126
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: -709.872952959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2710 -1.9509 1.4868 2.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9090 -96.5967 -91.2235 -0.5986 -0.1227 3.8826

JOB |

Energies

Energy Value Units
SCF Done: -709.873104611 Eh
Zero-point correction 0.277796 Eh
Thermal correction to Energy 0.292245 Eh
Thermal correction to Enthalpy 0.293190 Eh
Thermal correction to Gibbs Free Energy 0.234414 Eh
Sum of electronic and zero-point Energies -709.595309 Eh
Sum of electronic and thermal Energies -709.580859 Eh
Sum of electronic and thermal Enthalpies -709.579915 Eh
Sum of electronic and thermal Free Energies -709.638691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4172 2.0469 -1.1976 2.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4378 -97.3102 -90.3923 1.6322 -0.6026 3.1408

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