GENERAL INFO

Title: 000085934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -1066.92137796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4150 1.1031 2.9375 3.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1795 -122.8823 -133.1458 -3.1461 -33.1048 -8.3703

JOB |

Energies

Energy Value Units
SCF Done: -1066.92136193 Eh
Zero-point correction 0.328120 Eh
Thermal correction to Energy 0.351182 Eh
Thermal correction to Enthalpy 0.352126 Eh
Thermal correction to Gibbs Free Energy 0.270134 Eh
Sum of electronic and zero-point Energies -1066.593242 Eh
Sum of electronic and thermal Energies -1066.570180 Eh
Sum of electronic and thermal Enthalpies -1066.569236 Eh
Sum of electronic and thermal Free Energies -1066.651228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3290 1.1862 2.9743 3.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7595 -123.1964 -131.2940 -4.1771 -33.8245 -8.2215

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