GENERAL INFO

Title: 000276486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177523
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: -687.830184101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4975 -2.3458 2.3899 6.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1416 -75.5276 -94.0642 6.7215 -0.0396 -1.4282

JOB |

Energies

Energy Value Units
SCF Done: -687.830196101 Eh
Zero-point correction 0.257196 Eh
Thermal correction to Energy 0.271918 Eh
Thermal correction to Enthalpy 0.272862 Eh
Thermal correction to Gibbs Free Energy 0.216185 Eh
Sum of electronic and zero-point Energies -687.573000 Eh
Sum of electronic and thermal Energies -687.558278 Eh
Sum of electronic and thermal Enthalpies -687.557334 Eh
Sum of electronic and thermal Free Energies -687.614011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1506 -4.8767 -0.6474 6.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8780 -97.2954 -94.1996 -1.5985 0.9702 1.4278

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