GENERAL INFO

Title: 000274193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O4
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: -875.047714810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9810 -3.0174 -0.5329 4.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1463 -108.7597 -111.0156 -9.2928 -7.2128 -1.0478

JOB |

Energies

Energy Value Units
SCF Done: -875.047712260 Eh
Zero-point correction 0.248670 Eh
Thermal correction to Energy 0.266192 Eh
Thermal correction to Enthalpy 0.267137 Eh
Thermal correction to Gibbs Free Energy 0.201063 Eh
Sum of electronic and zero-point Energies -874.799042 Eh
Sum of electronic and thermal Energies -874.781520 Eh
Sum of electronic and thermal Enthalpies -874.780576 Eh
Sum of electronic and thermal Free Energies -874.846650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5074 2.7841 -2.0571 4.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7506 -105.6314 -110.6119 -7.4758 11.0952 -2.6948

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