GENERAL INFO

Title: 000191270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 2 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: -1030.04257866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7118 -3.6167 -3.1030 4.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5748 -108.5939 -128.9127 5.1560 -5.1337 -3.2173

JOB |

Energies

Energy Value Units
SCF Done: -1030.04264493 Eh
Zero-point correction 0.343333 Eh
Thermal correction to Energy 0.367035 Eh
Thermal correction to Enthalpy 0.367979 Eh
Thermal correction to Gibbs Free Energy 0.287880 Eh
Sum of electronic and zero-point Energies -1029.699312 Eh
Sum of electronic and thermal Energies -1029.675610 Eh
Sum of electronic and thermal Enthalpies -1029.674666 Eh
Sum of electronic and thermal Free Energies -1029.754764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7864 3.7702 -2.8958 4.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5540 -108.4207 -128.2931 2.9002 4.5924 5.1852

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