GENERAL INFO

Title: 000205865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO2
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: -866.837523844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5971 0.3273 0.3474 0.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7657 -115.3765 -115.7352 9.9269 -11.6757 4.0069

JOB |

Energies

Energy Value Units
SCF Done: -866.837471440 Eh
Zero-point correction 0.385317 Eh
Thermal correction to Energy 0.405501 Eh
Thermal correction to Enthalpy 0.406445 Eh
Thermal correction to Gibbs Free Energy 0.336562 Eh
Sum of electronic and zero-point Energies -866.452154 Eh
Sum of electronic and thermal Energies -866.431970 Eh
Sum of electronic and thermal Enthalpies -866.431026 Eh
Sum of electronic and thermal Free Energies -866.500909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5276 -0.5048 0.2270 0.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8190 -116.8129 -119.2991 8.7229 13.1277 -6.6768

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