GENERAL INFO

Title: 000292393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23N3O3
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: -1050.08242266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3218 -1.8661 -3.9715 10.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4183 -153.1855 -136.9247 -8.6061 -2.2146 8.6703

JOB |

Energies

Energy Value Units
SCF Done: -1050.08241268 Eh
Zero-point correction 0.376263 Eh
Thermal correction to Energy 0.399903 Eh
Thermal correction to Enthalpy 0.400847 Eh
Thermal correction to Gibbs Free Energy 0.319193 Eh
Sum of electronic and zero-point Energies -1049.706149 Eh
Sum of electronic and thermal Energies -1049.682510 Eh
Sum of electronic and thermal Enthalpies -1049.681565 Eh
Sum of electronic and thermal Free Energies -1049.763219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1360 -2.8520 3.8139 10.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1193 -154.7239 -137.0533 9.2270 -3.3183 -8.7669

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