GENERAL INFO

Title: 000044249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -862.999265414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7639 -3.1185 0.9950 3.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1336 -110.7745 -124.8433 -6.9754 -3.9291 -3.1055

JOB |

Energies

Energy Value Units
SCF Done: -862.999231979 Eh
Zero-point correction 0.385880 Eh
Thermal correction to Energy 0.407366 Eh
Thermal correction to Enthalpy 0.408310 Eh
Thermal correction to Gibbs Free Energy 0.332199 Eh
Sum of electronic and zero-point Energies -862.613352 Eh
Sum of electronic and thermal Energies -862.591866 Eh
Sum of electronic and thermal Enthalpies -862.590922 Eh
Sum of electronic and thermal Free Energies -862.667033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7752 3.2172 -0.5698 3.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3739 -110.2996 -125.2291 6.6045 5.9003 -0.6944

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