GENERAL INFO

Title: 000012428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: -884.044863557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1148 0.6423 2.0018 2.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1667 -118.5410 -124.7266 -4.4229 -1.0770 1.0415

JOB |

Energies

Energy Value Units
SCF Done: -884.044863231 Eh
Zero-point correction 0.393320 Eh
Thermal correction to Energy 0.415868 Eh
Thermal correction to Enthalpy 0.416812 Eh
Thermal correction to Gibbs Free Energy 0.341292 Eh
Sum of electronic and zero-point Energies -883.651543 Eh
Sum of electronic and thermal Energies -883.628995 Eh
Sum of electronic and thermal Enthalpies -883.628051 Eh
Sum of electronic and thermal Free Energies -883.703572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0534 -0.6277 -2.0089 2.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7295 -119.1799 -124.5209 3.4852 2.3390 1.1287

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