GENERAL INFO

Title: 000224109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO
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: -786.950643866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1695 3.8406 0.0104 4.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4037 -111.0689 -117.3689 1.8330 -0.1159 0.0202

JOB |

Energies

Energy Value Units
SCF Done: -786.950644034 Eh
Zero-point correction 0.293860 Eh
Thermal correction to Energy 0.311084 Eh
Thermal correction to Enthalpy 0.312028 Eh
Thermal correction to Gibbs Free Energy 0.247490 Eh
Sum of electronic and zero-point Energies -786.656784 Eh
Sum of electronic and thermal Energies -786.639560 Eh
Sum of electronic and thermal Enthalpies -786.638616 Eh
Sum of electronic and thermal Free Energies -786.703154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1430 -3.8624 0.0035 4.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1205 -110.9409 -117.3693 2.6364 0.0076 -0.0047

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