GENERAL INFO

Title: 000008590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 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: -901.020459648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5631 0.7579 -2.4171 2.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4267 -124.4329 -133.5313 0.3272 -4.7027 3.5153

JOB |

Energies

Energy Value Units
SCF Done: -901.020503654 Eh
Zero-point correction 0.389747 Eh
Thermal correction to Energy 0.411331 Eh
Thermal correction to Enthalpy 0.412275 Eh
Thermal correction to Gibbs Free Energy 0.336603 Eh
Sum of electronic and zero-point Energies -900.630757 Eh
Sum of electronic and thermal Energies -900.609173 Eh
Sum of electronic and thermal Enthalpies -900.608229 Eh
Sum of electronic and thermal Free Energies -900.683901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6474 0.9230 2.3014 2.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8413 -124.9368 -133.4070 -0.2756 -3.2983 -4.1446

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