GENERAL INFO

Title: 000267238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165273
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: -862.061620568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8446 -0.0866 1.1556 1.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4078 -102.9679 -121.2766 -3.9636 -3.4292 -3.8600

JOB |

Energies

Energy Value Units
SCF Done: -862.061649198 Eh
Zero-point correction 0.295892 Eh
Thermal correction to Energy 0.314225 Eh
Thermal correction to Enthalpy 0.315169 Eh
Thermal correction to Gibbs Free Energy 0.249758 Eh
Sum of electronic and zero-point Energies -861.765757 Eh
Sum of electronic and thermal Energies -861.747424 Eh
Sum of electronic and thermal Enthalpies -861.746480 Eh
Sum of electronic and thermal Free Energies -861.811892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8171 0.2243 1.1573 1.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8282 -105.4978 -121.4873 -2.5373 -1.9216 -4.5151

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