GENERAL INFO

Title: 000157027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 O 2
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: -975.058012268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5751 0.2252 3.4262 3.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5536 -122.3821 -140.1800 4.2642 32.0841 1.1015

JOB |

Energies

Energy Value Units
SCF Done: -975.058019106 Eh
Zero-point correction 0.374215 Eh
Thermal correction to Energy 0.396837 Eh
Thermal correction to Enthalpy 0.397782 Eh
Thermal correction to Gibbs Free Energy 0.318751 Eh
Sum of electronic and zero-point Energies -974.683804 Eh
Sum of electronic and thermal Energies -974.661182 Eh
Sum of electronic and thermal Enthalpies -974.660238 Eh
Sum of electronic and thermal Free Energies -974.739268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5326 0.3985 3.4295 3.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1883 -122.5789 -141.0466 4.8469 31.1434 -0.3060

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