GENERAL INFO

Title: 000116393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 2
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: -828.769147584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4385 1.8897 1.4792 2.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6801 -108.3045 -114.9567 0.3233 -1.9125 7.1034

JOB |

Energies

Energy Value Units
SCF Done: -828.769159290 Eh
Zero-point correction 0.380463 Eh
Thermal correction to Energy 0.400401 Eh
Thermal correction to Enthalpy 0.401345 Eh
Thermal correction to Gibbs Free Energy 0.329850 Eh
Sum of electronic and zero-point Energies -828.388697 Eh
Sum of electronic and thermal Energies -828.368758 Eh
Sum of electronic and thermal Enthalpies -828.367814 Eh
Sum of electronic and thermal Free Energies -828.439310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2554 2.3685 0.5258 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5148 -104.1005 -119.4302 -0.6177 -1.5658 1.5346

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