GENERAL INFO

Title: 000058069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -882.897946578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1892 -0.7825 -1.9059 2.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8713 -114.6351 -124.7501 5.2519 -0.2217 -1.2961

JOB |

Energies

Energy Value Units
SCF Done: -882.897967522 Eh
Zero-point correction 0.374728 Eh
Thermal correction to Energy 0.395335 Eh
Thermal correction to Enthalpy 0.396279 Eh
Thermal correction to Gibbs Free Energy 0.320693 Eh
Sum of electronic and zero-point Energies -882.523239 Eh
Sum of electronic and thermal Energies -882.502633 Eh
Sum of electronic and thermal Enthalpies -882.501688 Eh
Sum of electronic and thermal Free Energies -882.577274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2178 1.1916 -1.6775 2.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3627 -116.0291 -123.6979 4.2882 1.4401 3.0890

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