GENERAL INFO

Title: 000173318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1026.46603675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9358 -2.5321 0.2949 3.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3268 -110.9154 -116.4184 0.1337 3.3695 6.3141

JOB |

Energies

Energy Value Units
SCF Done: -1026.46606404 Eh
Zero-point correction 0.279089 Eh
Thermal correction to Energy 0.298672 Eh
Thermal correction to Enthalpy 0.299616 Eh
Thermal correction to Gibbs Free Energy 0.231424 Eh
Sum of electronic and zero-point Energies -1026.186975 Eh
Sum of electronic and thermal Energies -1026.167392 Eh
Sum of electronic and thermal Enthalpies -1026.166448 Eh
Sum of electronic and thermal Free Energies -1026.234640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9583 -3.0285 0.3926 3.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4757 -117.9999 -113.4022 9.1883 -1.2695 -6.1817

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