GENERAL INFO

Title: 000100126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82205
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: -1027.67613948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8015 -1.7663 -2.4189 3.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1698 -119.7587 -126.2424 6.1524 -4.8711 2.6721

JOB |

Energies

Energy Value Units
SCF Done: -1027.67612625 Eh
Zero-point correction 0.296809 Eh
Thermal correction to Energy 0.319049 Eh
Thermal correction to Enthalpy 0.319993 Eh
Thermal correction to Gibbs Free Energy 0.241010 Eh
Sum of electronic and zero-point Energies -1027.379318 Eh
Sum of electronic and thermal Energies -1027.357078 Eh
Sum of electronic and thermal Enthalpies -1027.356134 Eh
Sum of electronic and thermal Free Energies -1027.435117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7518 -1.5771 2.5814 3.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0967 -119.8234 -125.6192 -7.8138 -3.9175 -3.2291

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