GENERAL INFO

Title: 000194573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 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: -1254.26372360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9327 -2.9122 1.2336 3.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4705 -140.3259 -131.5492 9.7442 22.4012 -6.4300

JOB |

Energies

Energy Value Units
SCF Done: -1254.26367987 Eh
Zero-point correction 0.332947 Eh
Thermal correction to Energy 0.357472 Eh
Thermal correction to Enthalpy 0.358416 Eh
Thermal correction to Gibbs Free Energy 0.273912 Eh
Sum of electronic and zero-point Energies -1253.930733 Eh
Sum of electronic and thermal Energies -1253.906208 Eh
Sum of electronic and thermal Enthalpies -1253.905264 Eh
Sum of electronic and thermal Free Energies -1253.989768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9324 -3.0854 -0.6939 3.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1635 -137.2577 -133.7079 -5.5064 23.7297 7.4273

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