GENERAL INFO

Title: 000142387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76433
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: -1027.63165663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4220 2.9906 0.1903 6.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6187 -112.2989 -125.5135 10.1112 -2.1991 5.1976

JOB |

Energies

Energy Value Units
SCF Done: -1027.63157201 Eh
Zero-point correction 0.300412 Eh
Thermal correction to Energy 0.321279 Eh
Thermal correction to Enthalpy 0.322223 Eh
Thermal correction to Gibbs Free Energy 0.248558 Eh
Sum of electronic and zero-point Energies -1027.331160 Eh
Sum of electronic and thermal Energies -1027.310293 Eh
Sum of electronic and thermal Enthalpies -1027.309349 Eh
Sum of electronic and thermal Free Energies -1027.383014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4491 2.8862 0.5898 6.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7049 -114.1675 -123.7024 10.5925 -0.5205 6.9327

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