GENERAL INFO

Title: 000229746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO
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: -710.800149159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0008 0.2550 0.0379 2.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9898 -97.3198 -98.2518 -2.4862 -0.3324 4.7073

JOB |

Energies

Energy Value Units
SCF Done: -710.800120267 Eh
Zero-point correction 0.282273 Eh
Thermal correction to Energy 0.297910 Eh
Thermal correction to Enthalpy 0.298855 Eh
Thermal correction to Gibbs Free Energy 0.236394 Eh
Sum of electronic and zero-point Energies -710.517847 Eh
Sum of electronic and thermal Energies -710.502210 Eh
Sum of electronic and thermal Enthalpies -710.501266 Eh
Sum of electronic and thermal Free Energies -710.563726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0066 0.1872 -0.0887 2.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9238 -93.4406 -102.2553 -2.1652 0.9393 1.6267

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