GENERAL INFO

Title: 000202392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O2
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: -922.132628917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2204 -6.9895 0.1003 6.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4942 -132.3787 -128.1448 -5.5466 0.3201 2.7925

JOB |

Energies

Energy Value Units
SCF Done: -922.132600903 Eh
Zero-point correction 0.403978 Eh
Thermal correction to Energy 0.425180 Eh
Thermal correction to Enthalpy 0.426125 Eh
Thermal correction to Gibbs Free Energy 0.350296 Eh
Sum of electronic and zero-point Energies -921.728623 Eh
Sum of electronic and thermal Energies -921.707420 Eh
Sum of electronic and thermal Enthalpies -921.706476 Eh
Sum of electronic and thermal Free Energies -921.782304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0553 6.6839 2.0583 6.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0745 -131.4250 -130.0545 -5.5632 -1.9580 -3.7478

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