GENERAL INFO

Title: 000268423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O5
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: -988.171681594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4557 -1.6012 1.7385 2.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7316 -121.0928 -116.9856 -0.8817 -2.4615 3.0529

JOB |

Energies

Energy Value Units
SCF Done: -988.171673718 Eh
Zero-point correction 0.259556 Eh
Thermal correction to Energy 0.277251 Eh
Thermal correction to Enthalpy 0.278196 Eh
Thermal correction to Gibbs Free Energy 0.213333 Eh
Sum of electronic and zero-point Energies -987.912118 Eh
Sum of electronic and thermal Energies -987.894422 Eh
Sum of electronic and thermal Enthalpies -987.893478 Eh
Sum of electronic and thermal Free Energies -987.958341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3812 -2.3502 0.3524 2.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0466 -122.0283 -115.6203 0.8410 -2.4037 -1.3417

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