GENERAL INFO

Title: 000275472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O4
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: -913.014178079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7144 -2.4947 -2.0691 4.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0312 -115.8456 -98.1554 13.4580 -1.5411 -5.4734

JOB |

Energies

Energy Value Units
SCF Done: -913.014180498 Eh
Zero-point correction 0.252774 Eh
Thermal correction to Energy 0.271367 Eh
Thermal correction to Enthalpy 0.272311 Eh
Thermal correction to Gibbs Free Energy 0.202533 Eh
Sum of electronic and zero-point Energies -912.761407 Eh
Sum of electronic and thermal Energies -912.742814 Eh
Sum of electronic and thermal Enthalpies -912.741870 Eh
Sum of electronic and thermal Free Energies -912.811647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4497 -2.8119 -1.9903 4.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9627 -117.6861 -97.2182 11.0548 -3.1414 -4.2732

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