GENERAL INFO

Title: 000226066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O
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: -845.803184003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3855 1.5936 -0.8318 3.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9405 -104.6598 -125.2931 -17.2215 -0.7585 1.1474

JOB |

Energies

Energy Value Units
SCF Done: -845.803186627 Eh
Zero-point correction 0.374722 Eh
Thermal correction to Energy 0.396235 Eh
Thermal correction to Enthalpy 0.397179 Eh
Thermal correction to Gibbs Free Energy 0.322295 Eh
Sum of electronic and zero-point Energies -845.428465 Eh
Sum of electronic and thermal Energies -845.406951 Eh
Sum of electronic and thermal Enthalpies -845.406007 Eh
Sum of electronic and thermal Free Energies -845.480891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3799 1.6151 0.8125 3.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2866 -104.8803 -125.2338 17.6648 -0.9744 -1.6981

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