GENERAL INFO

Title: 000121928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92220
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: -1054.40084440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5186 -1.9797 -1.0467 2.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5637 -113.6428 -131.6825 -0.2090 1.5779 -0.5631

JOB |

Energies

Energy Value Units
SCF Done: -1054.40083283 Eh
Zero-point correction 0.405014 Eh
Thermal correction to Energy 0.429510 Eh
Thermal correction to Enthalpy 0.430454 Eh
Thermal correction to Gibbs Free Energy 0.348046 Eh
Sum of electronic and zero-point Energies -1053.995819 Eh
Sum of electronic and thermal Energies -1053.971323 Eh
Sum of electronic and thermal Enthalpies -1053.970379 Eh
Sum of electronic and thermal Free Energies -1054.052786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0321 2.1692 -0.7623 2.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3398 -113.6927 -131.2037 -1.0220 -2.4335 2.5065

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