GENERAL INFO

Title: 000221577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H36N2O
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: -852.989208591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0044 3.4137 3.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9340 -128.3142 -129.0348 3.7280 -0.0078 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -852.989246310 Eh
Zero-point correction 0.504269 Eh
Thermal correction to Energy 0.530352 Eh
Thermal correction to Enthalpy 0.531296 Eh
Thermal correction to Gibbs Free Energy 0.450313 Eh
Sum of electronic and zero-point Energies -852.484977 Eh
Sum of electronic and thermal Energies -852.458894 Eh
Sum of electronic and thermal Enthalpies -852.457950 Eh
Sum of electronic and thermal Free Energies -852.538933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0003 -3.4137 3.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1005 -128.1488 -129.1103 -3.7991 0.0001 -0.0035

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