GENERAL INFO

Title: 000267437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165173
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: -801.079125770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2351 1.0373 -1.1459 1.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2754 -104.5061 -100.7930 8.6932 0.5095 3.8951

JOB |

Energies

Energy Value Units
SCF Done: -801.079171593 Eh
Zero-point correction 0.263998 Eh
Thermal correction to Energy 0.280577 Eh
Thermal correction to Enthalpy 0.281522 Eh
Thermal correction to Gibbs Free Energy 0.217235 Eh
Sum of electronic and zero-point Energies -800.815174 Eh
Sum of electronic and thermal Energies -800.798594 Eh
Sum of electronic and thermal Enthalpies -800.797650 Eh
Sum of electronic and thermal Free Energies -800.861937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3275 1.4295 0.3273 1.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9808 -107.1539 -99.6002 -2.1740 1.3192 2.6284

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