GENERAL INFO

Title: 000284671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O6
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: -1140.63757715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0100 -2.7246 -1.3222 3.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2745 -130.0276 -143.4279 6.5970 -7.2881 -3.8634

JOB |

Energies

Energy Value Units
SCF Done: -1140.63751683 Eh
Zero-point correction 0.294653 Eh
Thermal correction to Energy 0.317098 Eh
Thermal correction to Enthalpy 0.318042 Eh
Thermal correction to Gibbs Free Energy 0.235724 Eh
Sum of electronic and zero-point Energies -1140.342864 Eh
Sum of electronic and thermal Energies -1140.320419 Eh
Sum of electronic and thermal Enthalpies -1140.319474 Eh
Sum of electronic and thermal Free Energies -1140.401793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9752 -0.7941 2.9464 3.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8113 -134.2526 -139.7998 -7.4019 1.2391 -7.1414

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