GENERAL INFO

Title: 000285353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179360
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: -709.835215943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5480 1.2933 -0.3838 1.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1038 -86.3807 -99.3043 1.5706 -2.7233 2.7496

JOB |

Energies

Energy Value Units
SCF Done: -709.835198035 Eh
Zero-point correction 0.271375 Eh
Thermal correction to Energy 0.288153 Eh
Thermal correction to Enthalpy 0.289097 Eh
Thermal correction to Gibbs Free Energy 0.228443 Eh
Sum of electronic and zero-point Energies -709.563823 Eh
Sum of electronic and thermal Energies -709.547045 Eh
Sum of electronic and thermal Enthalpies -709.546101 Eh
Sum of electronic and thermal Free Energies -709.606755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5397 1.2494 -0.5173 1.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3825 -85.8537 -99.4324 1.3425 -3.8324 1.6398

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