GENERAL INFO

Title: 000216187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O6
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: -1102.63112862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8375 2.5705 3.3265 5.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9263 -133.4376 -128.7296 30.4290 27.2320 7.4829

JOB |

Energies

Energy Value Units
SCF Done: -1102.63117155 Eh
Zero-point correction 0.290625 Eh
Thermal correction to Energy 0.312004 Eh
Thermal correction to Enthalpy 0.312948 Eh
Thermal correction to Gibbs Free Energy 0.236027 Eh
Sum of electronic and zero-point Energies -1102.340547 Eh
Sum of electronic and thermal Energies -1102.319167 Eh
Sum of electronic and thermal Enthalpies -1102.318223 Eh
Sum of electronic and thermal Free Energies -1102.395144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0139 2.3393 3.2883 5.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8452 -129.9542 -128.2907 30.2460 26.5903 9.2513

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