GENERAL INFO

Title: 000207147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 4
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: -875.019918610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3012 -5.2811 -1.1315 6.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7219 -108.5065 -108.5049 0.5165 -4.5601 -12.2915

JOB |

Energies

Energy Value Units
SCF Done: -875.019860779 Eh
Zero-point correction 0.249844 Eh
Thermal correction to Energy 0.266772 Eh
Thermal correction to Enthalpy 0.267716 Eh
Thermal correction to Gibbs Free Energy 0.202546 Eh
Sum of electronic and zero-point Energies -874.770016 Eh
Sum of electronic and thermal Energies -874.753089 Eh
Sum of electronic and thermal Enthalpies -874.752145 Eh
Sum of electronic and thermal Free Energies -874.817314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4279 -4.9465 1.8978 6.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2454 -120.1746 -97.5973 -2.1348 -2.6538 -3.7505

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