GENERAL INFO

Title: 000169276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 N 2 O 4
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: -959.328443785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6968 0.1588 1.1233 2.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6461 -113.1815 -119.7159 3.2706 -2.7295 -2.2881

JOB |

Energies

Energy Value Units
SCF Done: -959.328339328 Eh
Zero-point correction 0.418194 Eh
Thermal correction to Energy 0.438907 Eh
Thermal correction to Enthalpy 0.439851 Eh
Thermal correction to Gibbs Free Energy 0.369861 Eh
Sum of electronic and zero-point Energies -958.910146 Eh
Sum of electronic and thermal Energies -958.889432 Eh
Sum of electronic and thermal Enthalpies -958.888488 Eh
Sum of electronic and thermal Free Energies -958.958479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1990 1.4217 1.3024 2.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4337 -116.6872 -120.1079 2.2454 -2.4044 0.6837

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