GENERAL INFO

Title: 000277209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174101
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: -801.042270746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1113 -0.2261 -0.8971 2.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6587 -110.2272 -104.2150 3.0673 -3.9450 -0.3119

JOB |

Energies

Energy Value Units
SCF Done: -801.042252101 Eh
Zero-point correction 0.263792 Eh
Thermal correction to Energy 0.281695 Eh
Thermal correction to Enthalpy 0.282640 Eh
Thermal correction to Gibbs Free Energy 0.217735 Eh
Sum of electronic and zero-point Energies -800.778460 Eh
Sum of electronic and thermal Energies -800.760557 Eh
Sum of electronic and thermal Enthalpies -800.759613 Eh
Sum of electronic and thermal Free Energies -800.824517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0702 -0.6062 0.8123 2.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9622 -110.9067 -104.4972 -0.8371 -3.7034 -0.5890

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