GENERAL INFO

Title: 000274690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O3
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: -763.017389398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8833 -0.6951 0.3909 2.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4341 -98.1775 -101.7847 8.3248 0.5517 -0.9865

JOB |

Energies

Energy Value Units
SCF Done: -763.017336651 Eh
Zero-point correction 0.259189 Eh
Thermal correction to Energy 0.276454 Eh
Thermal correction to Enthalpy 0.277398 Eh
Thermal correction to Gibbs Free Energy 0.213449 Eh
Sum of electronic and zero-point Energies -762.758147 Eh
Sum of electronic and thermal Energies -762.740883 Eh
Sum of electronic and thermal Enthalpies -762.739938 Eh
Sum of electronic and thermal Free Energies -762.803888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3069 1.9785 0.4185 2.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0892 -94.1756 -101.1279 -7.5753 -1.0064 1.7278

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