GENERAL INFO

Title: 000212411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H33N3O2
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: -942.936199296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7150 2.0370 -0.5004 2.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8801 -133.2013 -132.6843 10.4859 -5.1859 0.5004

JOB |

Energies

Energy Value Units
SCF Done: -942.936203978 Eh
Zero-point correction 0.477825 Eh
Thermal correction to Energy 0.503413 Eh
Thermal correction to Enthalpy 0.504358 Eh
Thermal correction to Gibbs Free Energy 0.420157 Eh
Sum of electronic and zero-point Energies -942.458379 Eh
Sum of electronic and thermal Energies -942.432791 Eh
Sum of electronic and thermal Enthalpies -942.431846 Eh
Sum of electronic and thermal Free Energies -942.516047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6914 -2.0177 0.6396 2.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6628 -133.2729 -133.2282 -10.5043 5.1968 1.0421

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