GENERAL INFO

Title: 000276669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O2
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: -687.844083642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7852 3.2563 0.6057 4.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9237 -87.4691 -91.9985 2.1358 4.9769 -1.5506

JOB |

Energies

Energy Value Units
SCF Done: -687.844079701 Eh
Zero-point correction 0.256134 Eh
Thermal correction to Energy 0.271409 Eh
Thermal correction to Enthalpy 0.272353 Eh
Thermal correction to Gibbs Free Energy 0.211478 Eh
Sum of electronic and zero-point Energies -687.587946 Eh
Sum of electronic and thermal Energies -687.572671 Eh
Sum of electronic and thermal Enthalpies -687.571727 Eh
Sum of electronic and thermal Free Energies -687.632602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8730 3.1869 0.5629 4.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6306 -87.4986 -92.0828 1.1287 4.5434 -1.8332

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