GENERAL INFO

Title: 000295636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186910
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: -709.860178546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4395 1.1700 -2.9042 3.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9732 -87.2738 -100.1738 4.4809 3.9490 -3.2309

JOB |

Energies

Energy Value Units
SCF Done: -709.860142685 Eh
Zero-point correction 0.275862 Eh
Thermal correction to Energy 0.291132 Eh
Thermal correction to Enthalpy 0.292076 Eh
Thermal correction to Gibbs Free Energy 0.230989 Eh
Sum of electronic and zero-point Energies -709.584281 Eh
Sum of electronic and thermal Energies -709.569011 Eh
Sum of electronic and thermal Enthalpies -709.568067 Eh
Sum of electronic and thermal Free Energies -709.629154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9391 -2.6747 -1.3998 3.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0047 -89.6234 -99.5431 -0.8153 -6.6843 -6.2989

Report data Creative Commons License
This HTML file Creative Commons License