GENERAL INFO

Title: 000212397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H35N3O2
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: -982.184073551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6716 0.3855 -1.2683 2.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6178 -138.3184 -140.3059 3.7186 -15.2415 0.9009

JOB |

Energies

Energy Value Units
SCF Done: -982.183881220 Eh
Zero-point correction 0.506156 Eh
Thermal correction to Energy 0.532162 Eh
Thermal correction to Enthalpy 0.533106 Eh
Thermal correction to Gibbs Free Energy 0.446368 Eh
Sum of electronic and zero-point Energies -981.677725 Eh
Sum of electronic and thermal Energies -981.651719 Eh
Sum of electronic and thermal Enthalpies -981.650775 Eh
Sum of electronic and thermal Free Energies -981.737513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6868 -0.1495 1.2978 2.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1889 -138.0595 -140.3010 -1.0587 15.8031 0.4008

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