GENERAL INFO

Title: 000272003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23N3O2
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: -975.071684269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0961 -1.5168 1.0412 2.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2353 -129.0367 -128.9749 0.0514 6.8182 0.4407

JOB |

Energies

Energy Value Units
SCF Done: -975.071718194 Eh
Zero-point correction 0.376971 Eh
Thermal correction to Energy 0.397630 Eh
Thermal correction to Enthalpy 0.398574 Eh
Thermal correction to Gibbs Free Energy 0.326812 Eh
Sum of electronic and zero-point Energies -974.694747 Eh
Sum of electronic and thermal Energies -974.674088 Eh
Sum of electronic and thermal Enthalpies -974.673144 Eh
Sum of electronic and thermal Free Energies -974.744906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0120 1.5938 1.0914 2.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3769 -129.1342 -129.3064 -0.4584 -7.0638 -0.7651

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