GENERAL INFO

Title: 000290527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182563
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: -912.998171889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5939 -0.1610 -0.4535 4.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9123 -110.2685 -113.6244 0.7695 2.0953 -7.8460

JOB |

Energies

Energy Value Units
SCF Done: -912.998153727 Eh
Zero-point correction 0.252644 Eh
Thermal correction to Energy 0.269552 Eh
Thermal correction to Enthalpy 0.270496 Eh
Thermal correction to Gibbs Free Energy 0.207556 Eh
Sum of electronic and zero-point Energies -912.745509 Eh
Sum of electronic and thermal Energies -912.728602 Eh
Sum of electronic and thermal Enthalpies -912.727657 Eh
Sum of electronic and thermal Free Energies -912.790598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5307 -0.6458 -0.6172 4.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4730 -110.5481 -113.8593 1.6800 -0.1660 7.9023

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