GENERAL INFO

Title: 000278893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174716
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: -988.195374659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1633 -0.1891 1.4842 5.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7745 -115.0305 -119.4306 15.3344 -8.1793 0.2848

JOB |

Energies

Energy Value Units
SCF Done: -988.195405662 Eh
Zero-point correction 0.257390 Eh
Thermal correction to Energy 0.276774 Eh
Thermal correction to Enthalpy 0.277719 Eh
Thermal correction to Gibbs Free Energy 0.207179 Eh
Sum of electronic and zero-point Energies -987.938016 Eh
Sum of electronic and thermal Energies -987.918631 Eh
Sum of electronic and thermal Enthalpies -987.917687 Eh
Sum of electronic and thermal Free Energies -987.988227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0482 0.4044 1.8030 5.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7093 -116.3821 -120.4501 14.3425 6.7633 -1.5397

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