GENERAL INFO

Title: 000262096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2
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: -824.014633973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2741 -2.2269 -0.8560 3.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0791 -120.3148 -114.2169 7.6221 0.5255 -3.3264

JOB |

Energies

Energy Value Units
SCF Done: -824.014697663 Eh
Zero-point correction 0.289679 Eh
Thermal correction to Energy 0.308257 Eh
Thermal correction to Enthalpy 0.309201 Eh
Thermal correction to Gibbs Free Energy 0.242107 Eh
Sum of electronic and zero-point Energies -823.725019 Eh
Sum of electronic and thermal Energies -823.706441 Eh
Sum of electronic and thermal Enthalpies -823.705497 Eh
Sum of electronic and thermal Free Energies -823.772591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3539 2.3010 0.1688 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3908 -122.1821 -112.8845 -5.7949 2.2751 -1.3913

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