GENERAL INFO

Title: 000043262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 1 O 6
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: -1054.40118520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1805 0.9402 -0.1433 1.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8650 -109.3076 -133.1286 -6.0917 -6.0844 1.0235

JOB |

Energies

Energy Value Units
SCF Done: -1054.40113861 Eh
Zero-point correction 0.405027 Eh
Thermal correction to Energy 0.428466 Eh
Thermal correction to Enthalpy 0.429410 Eh
Thermal correction to Gibbs Free Energy 0.351051 Eh
Sum of electronic and zero-point Energies -1053.996112 Eh
Sum of electronic and thermal Energies -1053.972672 Eh
Sum of electronic and thermal Enthalpies -1053.971728 Eh
Sum of electronic and thermal Free Energies -1054.050088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2302 0.8200 0.3348 1.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6851 -111.1029 -131.5755 8.2348 -4.4103 5.0696

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