GENERAL INFO

Title: 000127767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 1 O 9
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: -1278.61304426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5741 2.4650 -1.1041 2.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4671 -124.8029 -155.1185 -2.0644 -8.9838 17.8884

JOB |

Energies

Energy Value Units
SCF Done: -1278.61295276 Eh
Zero-point correction 0.397251 Eh
Thermal correction to Energy 0.423460 Eh
Thermal correction to Enthalpy 0.424404 Eh
Thermal correction to Gibbs Free Energy 0.341344 Eh
Sum of electronic and zero-point Energies -1278.215702 Eh
Sum of electronic and thermal Energies -1278.189493 Eh
Sum of electronic and thermal Enthalpies -1278.188548 Eh
Sum of electronic and thermal Free Energies -1278.271608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3381 -1.0426 -2.5342 2.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7113 -121.7887 -157.6762 -9.8480 5.0260 13.8140

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