GENERAL INFO

Title: 000283528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178420
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: -975.067817622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3101 0.0508 0.0924 1.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2697 -140.0510 -131.1078 4.9519 -7.7039 -11.8992

JOB |

Energies

Energy Value Units
SCF Done: -975.067686579 Eh
Zero-point correction 0.376194 Eh
Thermal correction to Energy 0.396335 Eh
Thermal correction to Enthalpy 0.397279 Eh
Thermal correction to Gibbs Free Energy 0.327467 Eh
Sum of electronic and zero-point Energies -974.691493 Eh
Sum of electronic and thermal Energies -974.671351 Eh
Sum of electronic and thermal Enthalpies -974.670407 Eh
Sum of electronic and thermal Free Energies -974.740220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2688 0.0964 -0.3306 1.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4287 -142.6671 -128.6906 11.4994 2.0637 7.4260

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