GENERAL INFO

Title: 000132903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -976.231433714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7707 -0.1457 -0.3397 2.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7937 -133.9423 -135.6790 -25.3762 -6.4900 2.6413

JOB |

Energies

Energy Value Units
SCF Done: -976.231420369 Eh
Zero-point correction 0.394891 Eh
Thermal correction to Energy 0.418961 Eh
Thermal correction to Enthalpy 0.419905 Eh
Thermal correction to Gibbs Free Energy 0.337232 Eh
Sum of electronic and zero-point Energies -975.836529 Eh
Sum of electronic and thermal Energies -975.812460 Eh
Sum of electronic and thermal Enthalpies -975.811515 Eh
Sum of electronic and thermal Free Energies -975.894188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7689 -0.1144 0.3666 2.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4870 -134.4852 -135.4701 25.0907 -7.2858 -2.8443

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