GENERAL INFO

Title: 000244836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O6
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: -1065.73716103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9122 -1.3378 -1.3847 3.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3288 -129.8581 -127.6370 -1.7934 3.9243 5.3351

JOB |

Energies

Energy Value Units
SCF Done: -1065.73704811 Eh
Zero-point correction 0.309987 Eh
Thermal correction to Energy 0.329499 Eh
Thermal correction to Enthalpy 0.330444 Eh
Thermal correction to Gibbs Free Energy 0.262501 Eh
Sum of electronic and zero-point Energies -1065.427061 Eh
Sum of electronic and thermal Energies -1065.407549 Eh
Sum of electronic and thermal Enthalpies -1065.406605 Eh
Sum of electronic and thermal Free Energies -1065.474548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9293 1.8722 -0.3171 3.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6957 -125.3033 -129.9377 -2.1409 -7.1903 -4.1034

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