GENERAL INFO

Title: 000160091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 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: -1094.90036931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5138 1.0888 -1.8512 4.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1950 -149.9545 -122.3485 -8.9600 -13.5248 9.3402

JOB |

Energies

Energy Value Units
SCF Done: -1094.90034380 Eh
Zero-point correction 0.455936 Eh
Thermal correction to Energy 0.483461 Eh
Thermal correction to Enthalpy 0.484405 Eh
Thermal correction to Gibbs Free Energy 0.394023 Eh
Sum of electronic and zero-point Energies -1094.444408 Eh
Sum of electronic and thermal Energies -1094.416883 Eh
Sum of electronic and thermal Enthalpies -1094.415939 Eh
Sum of electronic and thermal Free Energies -1094.506321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5345 0.2983 2.0826 4.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2291 -139.9294 -132.3005 13.3450 -9.3335 -16.2940

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