GENERAL INFO

Title: 000085933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1027.66655858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4040 -2.0496 -3.7705 4.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6906 -120.9576 -120.4821 -1.5924 -21.3658 -10.9393

JOB |

Energies

Energy Value Units
SCF Done: -1027.66653899 Eh
Zero-point correction 0.299378 Eh
Thermal correction to Energy 0.321340 Eh
Thermal correction to Enthalpy 0.322285 Eh
Thermal correction to Gibbs Free Energy 0.241109 Eh
Sum of electronic and zero-point Energies -1027.367161 Eh
Sum of electronic and thermal Energies -1027.345199 Eh
Sum of electronic and thermal Enthalpies -1027.344254 Eh
Sum of electronic and thermal Free Energies -1027.425430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4884 1.6567 3.9283 4.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6867 -118.6064 -121.7167 -0.4164 22.6295 -10.6202

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