GENERAL INFO

Title: 000200596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 2 O 12
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: -1559.26230751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8132 3.9039 1.1825 4.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7049 -187.5342 -177.5299 30.4813 -27.2708 -10.0617

JOB |

Energies

Energy Value Units
SCF Done: -1559.26218831 Eh
Zero-point correction 0.425379 Eh
Thermal correction to Energy 0.455321 Eh
Thermal correction to Enthalpy 0.456265 Eh
Thermal correction to Gibbs Free Energy 0.362901 Eh
Sum of electronic and zero-point Energies -1558.836809 Eh
Sum of electronic and thermal Energies -1558.806867 Eh
Sum of electronic and thermal Enthalpies -1558.805923 Eh
Sum of electronic and thermal Free Energies -1558.899287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8150 -3.8812 -1.2546 4.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8984 -193.3603 -173.1255 9.8551 38.8977 -0.8020

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