GENERAL INFO

Title: 000200810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 N 2 O 1
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: -774.468334052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6777 -0.6404 -2.9858 4.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5244 -113.7509 -122.1043 -3.1168 -9.4821 -0.0378

JOB |

Energies

Energy Value Units
SCF Done: -774.468122351 Eh
Zero-point correction 0.451492 Eh
Thermal correction to Energy 0.474315 Eh
Thermal correction to Enthalpy 0.475259 Eh
Thermal correction to Gibbs Free Energy 0.397826 Eh
Sum of electronic and zero-point Energies -774.016630 Eh
Sum of electronic and thermal Energies -773.993808 Eh
Sum of electronic and thermal Enthalpies -773.992863 Eh
Sum of electronic and thermal Free Energies -774.070296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5232 0.3581 -3.2109 4.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8313 -113.9556 -123.0844 -2.0585 9.4939 -0.5659

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