GENERAL INFO

Title: 000017298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 2
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: -709.827654444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4754 1.6083 -1.7468 2.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8180 -89.1577 -97.2276 2.6733 -0.9447 4.4547

JOB |

Energies

Energy Value Units
SCF Done: -709.827632656 Eh
Zero-point correction 0.273769 Eh
Thermal correction to Energy 0.289826 Eh
Thermal correction to Enthalpy 0.290770 Eh
Thermal correction to Gibbs Free Energy 0.227819 Eh
Sum of electronic and zero-point Energies -709.553864 Eh
Sum of electronic and thermal Energies -709.537807 Eh
Sum of electronic and thermal Enthalpies -709.536863 Eh
Sum of electronic and thermal Free Energies -709.599813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3247 1.6434 -1.7490 2.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4986 -89.6863 -97.1992 2.6288 -0.7955 4.5713

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