GENERAL INFO

Title: 000175805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -847.003346018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2617 -1.4524 3.7095 3.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1803 -113.5335 -128.4970 0.0875 -1.7870 -2.8706

JOB |

Energies

Energy Value Units
SCF Done: -847.003304267 Eh
Zero-point correction 0.398080 Eh
Thermal correction to Energy 0.419232 Eh
Thermal correction to Enthalpy 0.420176 Eh
Thermal correction to Gibbs Free Energy 0.346148 Eh
Sum of electronic and zero-point Energies -846.605224 Eh
Sum of electronic and thermal Energies -846.584073 Eh
Sum of electronic and thermal Enthalpies -846.583128 Eh
Sum of electronic and thermal Free Energies -846.657156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3168 -1.4241 -3.7162 3.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2675 -113.4810 -128.3906 0.1771 -1.1440 3.0439

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