GENERAL INFO

Title: 000246945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2
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: -863.269844980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9865 0.3934 1.0954 1.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2513 -107.5931 -121.7216 0.1077 1.5670 0.5839

JOB |

Energies

Energy Value Units
SCF Done: -863.269842034 Eh
Zero-point correction 0.319766 Eh
Thermal correction to Energy 0.338736 Eh
Thermal correction to Enthalpy 0.339680 Eh
Thermal correction to Gibbs Free Energy 0.266637 Eh
Sum of electronic and zero-point Energies -862.950076 Eh
Sum of electronic and thermal Energies -862.931106 Eh
Sum of electronic and thermal Enthalpies -862.930162 Eh
Sum of electronic and thermal Free Energies -863.003205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0011 -0.6463 -0.9521 1.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3082 -107.9003 -121.2576 -0.6365 -1.6590 -2.3538

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