GENERAL INFO

Title: 000287780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180796
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: -862.017405692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1593 0.6590 -1.9381 2.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7582 -109.2593 -118.5620 -0.7994 -5.4350 0.7132

JOB |

Energies

Energy Value Units
SCF Done: -862.017419181 Eh
Zero-point correction 0.298251 Eh
Thermal correction to Energy 0.315365 Eh
Thermal correction to Enthalpy 0.316310 Eh
Thermal correction to Gibbs Free Energy 0.253228 Eh
Sum of electronic and zero-point Energies -861.719168 Eh
Sum of electronic and thermal Energies -861.702054 Eh
Sum of electronic and thermal Enthalpies -861.701110 Eh
Sum of electronic and thermal Free Energies -861.764192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1690 0.7401 -1.9076 2.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7891 -109.4482 -118.3411 -0.5298 -5.5139 1.1970

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