GENERAL INFO

Title: 000233046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO2
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: -862.094443512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6686 0.0062 -3.9060 4.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9789 -104.8524 -110.5770 0.0024 10.0253 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -862.094439885 Eh
Zero-point correction 0.298014 Eh
Thermal correction to Energy 0.314847 Eh
Thermal correction to Enthalpy 0.315791 Eh
Thermal correction to Gibbs Free Energy 0.252561 Eh
Sum of electronic and zero-point Energies -861.796426 Eh
Sum of electronic and thermal Energies -861.779593 Eh
Sum of electronic and thermal Enthalpies -861.778649 Eh
Sum of electronic and thermal Free Energies -861.841879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5099 0.0028 3.9702 4.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3803 -104.8530 -109.6947 -0.0015 9.1265 -0.0037

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