GENERAL INFO

Title: 000059169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -822.808890035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 0.5223 0.5329 0.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9141 -82.4939 -122.6326 -0.0992 0.0752 6.9599

JOB |

Energies

Energy Value Units
SCF Done: -822.808878812 Eh
Zero-point correction 0.337910 Eh
Thermal correction to Energy 0.356150 Eh
Thermal correction to Enthalpy 0.357094 Eh
Thermal correction to Gibbs Free Energy 0.290921 Eh
Sum of electronic and zero-point Energies -822.470969 Eh
Sum of electronic and thermal Energies -822.452729 Eh
Sum of electronic and thermal Enthalpies -822.451784 Eh
Sum of electronic and thermal Free Energies -822.517958 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 -0.2438 -0.5515 0.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9151 -82.6851 -122.4811 0.2246 0.0543 -7.2877

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