GENERAL INFO

Title: 000232912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135775
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: -874.926053234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0389 -0.4478 -1.4193 1.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0228 -114.2339 -105.2199 2.6004 7.8228 -9.7868

JOB |

Energies

Energy Value Units
SCF Done: -874.925986486 Eh
Zero-point correction 0.243499 Eh
Thermal correction to Energy 0.262382 Eh
Thermal correction to Enthalpy 0.263327 Eh
Thermal correction to Gibbs Free Energy 0.190824 Eh
Sum of electronic and zero-point Energies -874.682487 Eh
Sum of electronic and thermal Energies -874.663604 Eh
Sum of electronic and thermal Enthalpies -874.662660 Eh
Sum of electronic and thermal Free Energies -874.735162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0443 0.6850 -1.3168 1.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1578 -117.5802 -102.0357 3.4698 -7.0108 7.6481

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