GENERAL INFO

Title: 000214566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N2O3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -762.180344642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6761 5.2884 -0.5258 7.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2504 -69.1558 -88.8016 -5.8896 -0.8550 0.1061

JOB |

Energies

Energy Value Units
SCF Done: -762.180358242 Eh
Zero-point correction 0.252361 Eh
Thermal correction to Energy 0.267537 Eh
Thermal correction to Enthalpy 0.268482 Eh
Thermal correction to Gibbs Free Energy 0.209626 Eh
Sum of electronic and zero-point Energies -761.927998 Eh
Sum of electronic and thermal Energies -761.912821 Eh
Sum of electronic and thermal Enthalpies -761.911877 Eh
Sum of electronic and thermal Free Energies -761.970732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4785 5.2384 0.3256 7.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6994 -69.2636 -88.8484 5.5277 -0.9655 -0.4050

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