GENERAL INFO

Title: 000013942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -904.262366897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4109 8.8182 1.8600 15.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4072 -110.4099 -109.7489 22.4959 -0.0364 -4.5462

JOB |

Energies

Energy Value Units
SCF Done: -904.262329552 Eh
Zero-point correction 0.398519 Eh
Thermal correction to Energy 0.419092 Eh
Thermal correction to Enthalpy 0.420037 Eh
Thermal correction to Gibbs Free Energy 0.351007 Eh
Sum of electronic and zero-point Energies -903.863810 Eh
Sum of electronic and thermal Energies -903.843237 Eh
Sum of electronic and thermal Enthalpies -903.842293 Eh
Sum of electronic and thermal Free Energies -903.911322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8485 -8.7196 -1.2458 14.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0886 -112.4344 -108.6366 -18.2971 0.6851 -3.0529

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