GENERAL INFO

Title: 000173322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1178.63988552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1548 -4.5963 -0.5618 6.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0725 -136.5304 -130.6013 2.7370 -23.8297 10.0449

JOB |

Energies

Energy Value Units
SCF Done: -1178.63997354 Eh
Zero-point correction 0.299269 Eh
Thermal correction to Energy 0.322027 Eh
Thermal correction to Enthalpy 0.322971 Eh
Thermal correction to Gibbs Free Energy 0.244797 Eh
Sum of electronic and zero-point Energies -1178.340705 Eh
Sum of electronic and thermal Energies -1178.317947 Eh
Sum of electronic and thermal Enthalpies -1178.317003 Eh
Sum of electronic and thermal Free Energies -1178.395177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1005 -0.0980 -1.2168 6.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2366 -136.5304 -128.9517 -3.9614 -22.8618 -10.7411

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