GENERAL INFO

Title: 000270221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO2
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: -864.494298769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7978 -4.4524 -0.3923 4.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8580 -119.2684 -120.9055 21.2958 -1.1744 2.1232

JOB |

Energies

Energy Value Units
SCF Done: -864.494295496 Eh
Zero-point correction 0.343367 Eh
Thermal correction to Energy 0.362736 Eh
Thermal correction to Enthalpy 0.363681 Eh
Thermal correction to Gibbs Free Energy 0.294867 Eh
Sum of electronic and zero-point Energies -864.150928 Eh
Sum of electronic and thermal Energies -864.131559 Eh
Sum of electronic and thermal Enthalpies -864.130615 Eh
Sum of electronic and thermal Free Energies -864.199428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8169 4.4466 0.4183 4.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9834 -119.1407 -120.8937 -21.2917 0.9716 2.1362

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