GENERAL INFO

Title: 000231069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O2
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: -920.961908144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4756 0.5945 -0.4781 1.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2012 -134.6890 -128.4929 1.9866 -13.0775 -3.9720

JOB |

Energies

Energy Value Units
SCF Done: -920.961908859 Eh
Zero-point correction 0.379591 Eh
Thermal correction to Energy 0.401693 Eh
Thermal correction to Enthalpy 0.402638 Eh
Thermal correction to Gibbs Free Energy 0.324182 Eh
Sum of electronic and zero-point Energies -920.582318 Eh
Sum of electronic and thermal Energies -920.560215 Eh
Sum of electronic and thermal Enthalpies -920.559271 Eh
Sum of electronic and thermal Free Energies -920.637726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4682 -0.5864 0.5108 1.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1803 -135.1078 -128.0648 -1.9869 13.2657 -3.7683

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