GENERAL INFO

Title: 000272713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171046
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: -801.028731213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2124 2.9620 1.4056 3.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4100 -112.4304 -99.9499 0.8489 -2.9704 -1.0768

JOB |

Energies

Energy Value Units
SCF Done: -801.028727362 Eh
Zero-point correction 0.268880 Eh
Thermal correction to Energy 0.284421 Eh
Thermal correction to Enthalpy 0.285365 Eh
Thermal correction to Gibbs Free Energy 0.225367 Eh
Sum of electronic and zero-point Energies -800.759847 Eh
Sum of electronic and thermal Energies -800.744307 Eh
Sum of electronic and thermal Enthalpies -800.743363 Eh
Sum of electronic and thermal Free Energies -800.803360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 -1.4210 -2.9626 3.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8074 -106.0377 -105.2937 -4.6264 0.1588 -6.1653

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