GENERAL INFO

Title: 000238593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O3
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: -800.968869328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4837 -0.1482 -0.2282 2.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3091 -105.9182 -104.7872 26.3929 -0.7324 2.2787

JOB |

Energies

Energy Value Units
SCF Done: -800.968882974 Eh
Zero-point correction 0.263617 Eh
Thermal correction to Energy 0.280469 Eh
Thermal correction to Enthalpy 0.281413 Eh
Thermal correction to Gibbs Free Energy 0.219121 Eh
Sum of electronic and zero-point Energies -800.705266 Eh
Sum of electronic and thermal Energies -800.688414 Eh
Sum of electronic and thermal Enthalpies -800.687470 Eh
Sum of electronic and thermal Free Energies -800.749762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4664 -0.2442 -0.3157 2.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5897 -108.9120 -104.4436 25.6807 1.7953 1.2460

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